Detailed information for compound 171207

Basic information

Technical information
  • TDR Targets ID: 171207
  • Name: (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphe nyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
  • MW: 326.429 | Formula: C21H26O3
  • H donors: 1 H acceptors: 2 LogP: 6.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
  • InChi: 1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
  • InChiKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N  

Network

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Synonyms

  • (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
  • Acitretin
  • 1-methyl-4-(methylpyrrol-2-yl)-1,2,3,6-tetrahydropyridine
  • Etretinate
  • 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
  • 9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
  • 55079-83-9
  • 54757-46-9
  • D02754
  • Soriatane (TN)
  • 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-
  • 9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
  • (all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid
  • 2,4,6,8-NONATETRAENOIC ACID, 3,7-DIMETHYL-9-(4-METHOXY-2,3,6-TRIMETHYLPHENYL)-,
  • 2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-, (all-E)-
  • 2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (all-E)-
  • Acitretin [USAN:BAN:INN]
  • Acitretina [Spanish]
  • Acitretine
  • Acitretine [French]
  • Acitretinum [Latin]
  • CCRIS 5534
  • DRG-0218
  • EINECS 259-474-4
  • Etretin
  • HSDB 7187
  • Neotigason
  • Retinoid etretin
  • Ro 10-1670
  • Ro 10-1670/000
  • Soriatane
  • TMMP
  • all-trans-3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid
  • all-trans-Acitretin
  • STOCK1N-70987
  • 44707_FLUKA
  • Spectrum5_002065
  • Ro-10-1670
  • Ro-10-1670/000
  • (2E,4E,6E,8E)-3,7-dimethyl-9-[2,3,6-trimethyl-4-(methyloxy)phenyl]nona-2,4,6,8-tetraenoic acid
  • NCGC00163127-01
  • NCGC00163127-02
  • Acitretin (USAN/INN)

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ATP-binding cassette, sub-family B (MDR/TAP), member 11 Starlite/ChEMBL References
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Rattus norvegicus Bile salt export pump Starlite/ChEMBL References
Rattus norvegicus Peripheral myelin protein 22 Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-5 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum Bile salt export pump, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi ABC transporter family protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Cryptosporidium parvum ATP-binding cassette transporter Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, half transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania donovani p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump Get druggable targets OG5_126596 All targets in OG5_126596
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium falciparum multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania braziliensis p-glycoprotein-like protein,ABC transporter-like protein,multidrug resistance protein-like protein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum ATP-binding cassette, sub-family B (MDR/TAP), member 4, related Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Chlamydia trachomatis ABC transporter ATP binding protein/permease Get druggable targets OG5_126596 All targets in OG5_126596
Cryptosporidium hominis ATP-binding cassette protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) multidrug resistance protein 3 Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glyco protein 6, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis abcb9, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis taga, putative Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium yoelii multidrug resistance protein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus 5'partial|ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania major p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette sub family B Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium knowlesi multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium berghei multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus multidrug resistance protein 1 Get druggable targets OG5_126596 All targets in OG5_126596
Neospora caninum hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Plasmodium vivax multidrug resistance protein 1, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ko:K05659 ATP-binding cassette, subfamily B (MDR/TAP), member 4, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP Get druggable targets OG5_126596 All targets in OG5_126596
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans potential ABC transporter similar to S. cerevisiae STE6 (YKL209C) involved in peptide pheromone export Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum ATP-binding cassette sub-family B member 5, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis multidrug resistance protein 1, 2, putative Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania mexicana p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ABC transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Leishmania infantum p-glycoprotein Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma japonicum Multidrug resistance protein 3, putative Get druggable targets OG5_126596 All targets in OG5_126596
Entamoeba histolytica P-glycoprotein-1 Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Trichomonas vaginalis ATP-binding cassette transporter, putative Get druggable targets OG5_126596 All targets in OG5_126596
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein Get druggable targets OG5_126596 All targets in OG5_126596
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) Get druggable targets OG5_126596 All targets in OG5_126596
Schistosoma mansoni smdr2 Get druggable targets OG5_126596 All targets in OG5_126596
Onchocerca volvulus Get druggable targets OG5_126596 All targets in OG5_126596

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ABC transporter transmembrane region family protein ATP-binding cassette, sub-family B (MDR/TAP), member 11 1321 aa 1106 aa 23.5 %
Brugia malayi hypothetical protein Peripheral myelin protein 22   160 aa 129 aa 25.6 %
Onchocerca volvulus Bile salt export pump   1321 aa 1321 aa 31.7 %
Dictyostelium discoideum ABC transporter C family protein Bile salt export pump   1321 aa 1211 aa 23.0 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi ABC transporter transmembrane region family protein Bile salt export pump   1321 aa 1264 aa 22.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0161 0.4714 0.6084
Onchocerca volvulus 0.0058 0.1185 0.1198
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0042 0.0615 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0176 0.5244 1
Onchocerca volvulus 0.0036 0.0422 0.0387
Mycobacterium ulcerans thioesterase 0.0138 0.3938 0.4682
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0134 0.3774 0.4452
Entamoeba histolytica P-glycoprotein-2 0.0025 0.0058 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0025 0.0058 0.0011
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0119 0.3282 0.4212
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0176 0.5244 0.6522
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0051 0.0937 0.1149
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0025 0.0058 0.0011
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0042 0.0615 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0176 0.5244 0.6776
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0042 0.0615 0.0632
Mycobacterium ulcerans polyketide synthase 0.0166 0.4889 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0067 0.149 0.1871
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0025 0.0058 0.0011
Loa Loa (eye worm) hypothetical protein 0.0286 0.9004 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.9021 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.9004 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0422 0.0417
Plasmodium falciparum multidrug resistance protein 1 0.0025 0.0058 0.0942
Loa Loa (eye worm) hypothetical protein 0.0093 0.238 0.2603
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0042 0.0615 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.011 0.2956 0.3787
Brugia malayi hypothetical protein 0.0286 0.9004 0.8999
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0176 0.5244 0.6522
Schistosoma mansoni hypothetical protein 0.0205 0.6221 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.6681 0.7036
Schistosoma mansoni methyltransferase-related 0.005 0.0901 0.1369
Mycobacterium ulcerans polyketide synthase Pks9 0.011 0.2956 0.3299
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0094 0.2427 0.3095
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0422 0.0417
Mycobacterium ulcerans polyketide synthase Pks13 0.0248 0.7712 1
Schistosoma mansoni hypothetical protein 0.0062 0.133 0.2065
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0042 0.0615 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0155 0.4514 0.5823
Schistosoma mansoni hypothetical protein 0.0058 0.1185 0.183
Entamoeba histolytica P-glycoprotein 5, putative 0.0025 0.0058 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0025 0.0058 0.0011
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0025 0.0058 0.0011
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0042 0.0615 0.0632
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0134 0.3774 0.4856
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0136 0.3849 0.4954
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0042 0.0615 0.056
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0166 0.4889 0.6312
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0042 0.0615 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0166 0.4889 0.6312
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0422 0.0591
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0052 0.0975 0.1198
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0025 0.0058 0.0001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0057 0.001
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0042 0.0615 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0025 0.0058 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0155 0.4514 0.4987
Mycobacterium ulcerans polyketide synthase MbtD 0.0051 0.0937 0.0454
Brugia malayi Pre-SET motif family protein 0.0036 0.0422 0.0366
Loa Loa (eye worm) multidrug resistance protein 3 0.0025 0.0058 0.0011
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.011 0.2956 0.3299
Brugia malayi AMP-binding enzyme family protein 0.0155 0.4514 0.4483
Onchocerca volvulus Fatty acid synthase homolog 0.0299 0.9471 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0422 0.0703
Schistosoma mansoni survival motor neuron protein 0.0058 0.1185 0.183
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0901 0.0941
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0025 0.0058 0.0011
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0248 0.7712 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0166 0.4889 0.6023
Echinococcus multilocularis multidrug resistance protein 1 0.0025 0.0058 0.0011
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0042 0.0615 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0166 0.4889 0.6312
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0422 0.0591
Echinococcus granulosus multidrug resistance protein 1 0.0025 0.0058 0.0011
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0025 0.0058 0.0011
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0041 0.0576 0.0678
Mycobacterium ulcerans polyketide synthase 0.0176 0.5244 0.6522
Loa Loa (eye worm) hypothetical protein 0.0279 0.877 0.9738
Brugia malayi Pre-SET motif family protein 0.0251 0.7827 0.7814
Onchocerca volvulus 0.0286 0.9021 0.9523
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0042 0.0615 0.66
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0166 0.4889 0.6312
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0376 0.0366
Leishmania major hypothetical protein, conserved 0.005 0.0901 1
Echinococcus granulosus geminin 0.0205 0.6221 0.6892
Mycobacterium ulcerans thioesterase TesA 0.0138 0.3938 0.4682
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.9004 1
Echinococcus multilocularis geminin 0.0205 0.6221 0.6892
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0042 0.0615 0.1074
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1185 0.1134
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0108 0.2884 0.5451
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0422 0.0591
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0025 0.0058 0.0011
Plasmodium vivax multidrug resistance protein 1, putative 0.0025 0.0058 0.0942
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0937 0.0884
Entamoeba histolytica P-glyco protein 6, putative 0.0025 0.0058 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0166 0.4889 0.6023
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0057 0.1144 0.1419
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0422 0.0591
Entamoeba histolytica P-glycoprotein-2 0.0025 0.0058 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.6681 0.7405
Brugia malayi Methyltransferase-like protein 4 0.005 0.0901 0.0848
Toxoplasma gondii type I fatty acid synthase, putative 0.0118 0.3245 0.6145
Echinococcus granulosus multidrug resistance protein 1 0.0025 0.0058 0.0011
Echinococcus multilocularis multidrug resistance protein 1 0.0025 0.0058 0.0011
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0134 0.3774 0.4452
Mycobacterium leprae Polyketide synthase Pks13 0.0248 0.7712 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0176 0.5244 0.6776
Schistosoma mansoni hypothetical protein 0.0205 0.6221 1
Loa Loa (eye worm) fatty acid synthase 0.0164 0.4813 0.5321
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0138 0.3938 0.5069
Loa Loa (eye worm) hypothetical protein 0.0025 0.0058 0.0011
Mycobacterium tuberculosis Conserved protein 0.005 0.0901 0.1102
Mycobacterium ulcerans Type I modular polyketide synthase 0.0166 0.4889 0.6023
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0042 0.0615 0.0903
Giardia lamblia Methyltransferase like 2 0.005 0.0901 0.5
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0052 0.0975 0.1198
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0176 0.5244 0.6776
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0025 0.0058 0.0011
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0176 0.5244 0.6776
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0176 0.5244 0.6776
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0025 0.0058 0.0011
Mycobacterium tuberculosis Probable thioesterase TesA 0.0138 0.3938 0.5069
Brugia malayi N-terminal motif family protein 0.0218 0.6681 0.6661
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0042 0.0615 0.0632
Mycobacterium tuberculosis Hypothetical protein 0.005 0.0901 0.1102
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0422 0.0417
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0166 0.4889 0.6023
Loa Loa (eye worm) hypothetical protein 0.0036 0.0422 0.0417
Mycobacterium ulcerans fatty acid synthase Fas 0.0052 0.0975 0.0508
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7827 0.8685
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0025 0.0058 0.0001
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0025 0.0058 0.0001
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0166 0.4889 0.6312
Entamoeba histolytica P-glycoprotein-1 0.0025 0.0058 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0025 0.0058 0.0011
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0166 0.4889 0.486
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0248 0.7712 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0422 0.6866
Loa Loa (eye worm) hypothetical protein 0.0025 0.0058 0.0011
Onchocerca volvulus 0.0289 0.9116 0.9623
Loa Loa (eye worm) hypothetical protein 0.0025 0.0057 0.001
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0084 0.2066 0.3874
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0161 0.4714 0.6084
Loa Loa (eye worm) acyl carrier protein 0.0076 0.1806 0.1963
Entamoeba histolytica P-glycoprotein-5 0.0025 0.0058 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0176 0.5244 0.6776
Onchocerca volvulus 0.0155 0.4514 0.4735

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -9 % Activity against chemically-induced skin papillomas in Swiss albino mouse assessed as change in total papilloma diameter at 10 mg/kg/day, ip administered five times per week for 2 weeks measured on day 14 ChEMBL. 299711
Activity (ADMET) = 100 mg/kg/day Toxicity in mouse assessed as hypervitaminosis dose compound treated ip daily monday through friday in first week and monday through thursday in second week measured after 1 day of last injection ChEMBL. 490550
Control (functional) > 50 % Antiproliferative activity of the compound on MCF-7 Cell Growth was determined by measuring [3H]-thymidine incorporation at the concentration of 0.1 nM ChEMBL. No reference
Control (functional) > 50 % Antiproliferative activity of the compound on MCF-7 Cell Growth was determined by measuring [3H]-thymidine incorporation at the concentration of 10 nM ChEMBL. No reference
Control (functional) < 50 % Antiproliferative activity of the compound on MCF-7 Cell Growth was determined by measuring [3H]-thymidine incorporation at the concentration of 1 uM ChEMBL. No reference
Control (functional) > 50 % Antiproliferative activity of the compound on MCF-7 Cell Growth was determined by measuring [3H]-thymidine incorporation at the concentration of 0.1 nM ChEMBL. No reference
Control (functional) > 50 % Antiproliferative activity of the compound on MCF-7 Cell Growth was determined by measuring [3H]-thymidine incorporation at the concentration of 10 nM ChEMBL. No reference
Control (functional) < 50 % Antiproliferative activity of the compound on MCF-7 Cell Growth was determined by measuring [3H]-thymidine incorporation at the concentration of 1 uM ChEMBL. No reference
fCmax (ADMET) = 0.001 uM Unbound Cmax in human plasma ChEMBL. 21965623
IC50 (binding) = 18.2 uM Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake ChEMBL. 21965623
IC50 (binding) = 19.7 uM Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake ChEMBL. 21965623
Potency (functional) 0.5725 uM PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5089 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 16.9301 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.3349 uM PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 26.6086 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 40.5334 uM PUBCHEM_BIOASSAY: Biochemical firefly luciferase enzyme assay for NPC. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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