Detailed information for compound 1817514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.827 | Formula: C23H15ClF2N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)[C@]12N(CCN1C(=O)c1c2cccc1)C(=O)c1ccc(c(c1)F)F
  • InChi: 1S/C23H15ClF2N2O2/c24-16-8-6-15(7-9-16)23-18-4-2-1-3-17(18)22(30)28(23)12-11-27(23)21(29)14-5-10-19(25)20(26)13-14/h1-10,13H,11-12H2/t23-/m0/s1
  • InChiKey: GXBAKXRLQAPKEE-QHCPKHFHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 5 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M5 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis biogenic amine (5HT) receptor Muscarinic acetylcholine receptor M5   531 aa 522 aa 27.0 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M5   531 aa 542 aa 34.3 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M5   531 aa 504 aa 28.8 %
Schistosoma mansoni biogenic amine (dopamine) receptor Muscarinic acetylcholine receptor M5   531 aa 536 aa 23.3 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M5   531 aa 518 aa 27.4 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M5   531 aa 515 aa 24.3 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni multidrug resistance protein 0.002 0.0925 0.0912
Leishmania major ATP-binding cassette protein subfamily B, member 3, putative 0.0021 0.0983 0.0383
Leishmania major ATP-binding cassette protein subfamily C, member 8, putative 0.0021 0.0983 0.0383
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Loa Loa (eye worm) hypothetical protein 0.0021 0.0983 0.097
Loa Loa (eye worm) CYP4Cod1 0.0019 0.083 0.0817
Loa Loa (eye worm) hypothetical protein 0.0016 0.0624 0.061
Loa Loa (eye worm) hypothetical protein 0.0067 0.4619 0.4611
Trypanosoma cruzi multidrug resistance protein E, putative 0.0021 0.0983 0.0166
Giardia lamblia Multidrug resistance-associated protein 1 0.0021 0.0983 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0067 0.4619 0.4611
Loa Loa (eye worm) hypothetical protein 0.002 0.0925 0.0912
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0136 1 1
Leishmania major pentamidine resistance protein 1 0.0021 0.0983 0.0383
Brugia malayi ABC transporter 0.0021 0.0983 0.097
Entamoeba histolytica ABC transporter, putative 0.0021 0.0983 0.2103
Giardia lamblia Multidrug resistance-associated protein 1 0.0021 0.0983 1
Toxoplasma gondii isocitrate dehydrogenase 0.0136 1 1
Schistosoma mansoni multidrug resistance protein 0.0021 0.0983 0.097
Loa Loa (eye worm) hypothetical protein 0.002 0.0925 0.0912
Entamoeba histolytica ATP-binding cassette protein, putative 0.0021 0.0983 0.2103
Echinococcus multilocularis multidrug resistance protein 1 0.0067 0.4619 0.4611
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0067 0.4619 0.4611
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0016 0.0624 0.061
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0067 0.4619 1
Echinococcus multilocularis protein kinase c iota type 0.0015 0.0501 0.0487
Brugia malayi Cytochrome P450 family protein 0.0019 0.083 0.0817
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.083 0.5753
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.002 0.0925 0.2003
Trichomonas vaginalis ABC transporter, putative 0.0067 0.4619 1
Brugia malayi Probable isocitrate dehydrogenase 0.0016 0.0624 0.061
Schistosoma mansoni multidrug resistance protein 0.0067 0.4619 0.4611
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Brugia malayi ABC transporter family protein 0.0021 0.0983 0.097
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Echinococcus granulosus multidrug resistance protein 1 0.0047 0.3021 0.3011
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0136 1 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0047 0.3021 0.6541
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.3772 0.3762
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0016 0.0624 0.061
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0067 0.4619 1
Brugia malayi ABC transporter transmembrane region family protein 0.0021 0.0983 0.097
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0067 0.4619 1
Schistosoma mansoni smdr2 0.0067 0.4619 0.4611
Entamoeba histolytica P-glycoprotein-2 0.0067 0.4619 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0067 0.4561 0.4553
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0136 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0016 0.0624 0.061
Trypanosoma brucei cytochrome P450, putative 0.0019 0.083 0.0817
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0136 1 1
Schistosoma mansoni multidrug resistance protein 0.0021 0.0983 0.097
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Trichomonas vaginalis conserved hypothetical protein 0.002 0.0925 0.2003
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0136 1 1
Brugia malayi multidrug resistance protein 3 0.0067 0.4619 0.4611
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0021 0.0983 1
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0021 0.0983 0.097
Entamoeba histolytica tartrate dehydrogenase, putative 0.0016 0.0624 0.1323
Echinococcus multilocularis multidrug resistance protein 1 0.0047 0.3021 0.3011
Schistosoma mansoni multidrug resistance protein 0.0021 0.0983 0.097
Echinococcus granulosus multidrug resistance protein 1 0.0067 0.4619 0.4611
Echinococcus granulosus ATP binding cassette sub family B 0.0021 0.0983 0.097
Echinococcus multilocularis isocitrate dehydrogenase 0.0136 1 1
Brugia malayi ABC transporter transmembrane region family protein 0.002 0.0925 0.0912
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0136 1 1
Toxoplasma gondii ABC transporter, putative 0.0021 0.0983 0.097
Loa Loa (eye worm) hypothetical protein 0.0011 0.0159 0.0144
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Brugia malayi ABC transporter transmembrane region family protein 0.0021 0.0983 0.097
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0021 0.0983 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0016 0.0624 0.061
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0042 0.2613 0.2602
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0067 0.4619 0.4611
Echinococcus granulosus protein kinase C gamma type 0.005 0.3286 0.3276
Schistosoma mansoni multidrug resistance protein 0.0067 0.4619 0.4611
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.0983 0.097
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0021 0.0983 0.0166
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Leishmania major ABC-thiol transporter 0.0021 0.0983 0.0383
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0067 0.4619 0.4611
Brugia malayi protein kinase C II. 0.0016 0.0602 0.0588
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Trypanosoma brucei ABC transporter of the mitochondrion, putative 0.0021 0.0983 0.097
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Trichomonas vaginalis abcb9, putative 0.0067 0.4619 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0136 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.083 0.0817
Loa Loa (eye worm) ABC transporter 0.0021 0.0983 0.097
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0136 1 1
Brugia malayi ABC transporter 0.002 0.0925 0.0912
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Echinococcus multilocularis RNA directed DNA polymerase 0.004 0.2498 0.2486
Brugia malayi ABC transporter family protein 0.0021 0.0983 0.097
Brugia malayi Cytochrome P450 family protein 0.0032 0.181 0.1797
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0016 0.0624 0.061
Trypanosoma cruzi ABC transporter, mitochondrial, putative 0.0021 0.0983 0.0166
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0021 0.0983 0.0383
Loa Loa (eye worm) ABC transporter 0.0021 0.0983 0.097
Echinococcus multilocularis serine threonine protein kinase 0.005 0.3286 0.3276
Loa Loa (eye worm) hypothetical protein 0.0021 0.0983 0.097
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0021 0.0983 1
Echinococcus granulosus RNA directed DNA polymerase 0.004 0.2498 0.2486
Schistosoma mansoni isocitrate dehydrogenase 0.0016 0.0624 0.061
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Echinococcus multilocularis 0.0021 0.0983 0.097
Loa Loa (eye worm) hypothetical protein 0.0021 0.0983 0.097
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0067 0.4619 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.0067 0.4619 0.4032
Brugia malayi hypothetical protein 0.0021 0.0983 0.097
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0067 0.4619 0.4611
Echinococcus granulosus protein kinase c iota type 0.0015 0.0501 0.0487
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0016 0.0624 0.061
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0067 0.4619 0.4261
Trypanosoma cruzi ABC transporter of the mitochondrion, putative 0.0021 0.0983 0.0166
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0067 0.4619 0.4611
Entamoeba histolytica P-glycoprotein 6, putative 0.0021 0.0983 0.2103
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0067 0.4619 0.4611
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0021 0.0983 1
Entamoeba histolytica P-glycoprotein-2 0.0067 0.4619 1
Echinococcus granulosus ATP binding cassette sub family B 0.002 0.0925 0.0912
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Toxoplasma gondii isocitrate dehydrogenase 0.0136 1 1
Giardia lamblia ABC transporter, putative 0.0021 0.0983 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.0983 0.097
Schistosoma mansoni ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6) 0.002 0.0925 0.0912
Echinococcus multilocularis multidrug resistance associated protein 1 0.0021 0.0983 0.097
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Echinococcus granulosus multidrug resistance protein 1 0.0067 0.4619 0.4611
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.0983 0.097
Entamoeba histolytica P-glycoprotein-5 0.0067 0.4619 1
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0016 0.0624 0.1351
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0021 0.0983 0.2128
Brugia malayi ABC transporter family protein 0.0067 0.4619 0.4611
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Echinococcus granulosus multidrug resistance associated protein 7 0.0021 0.0983 0.097
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0067 0.4619 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0136 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0021 0.0983 0.0383
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0067 0.4619 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.002 0.0925 0.2003
Trypanosoma brucei p-glycoprotein 0.0021 0.0983 0.097
Echinococcus multilocularis multidrug resistance associated protein 7 0.0021 0.0983 0.097
Loa Loa (eye worm) isocitrate dehydrogenase 0.0136 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0047 0.3021 0.3011
Schistosoma mansoni multidrug resistance protein 0.0067 0.4619 0.4611
Trichomonas vaginalis ABC transporter, putative 0.0067 0.4619 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0021 0.0983 0.2103
Loa Loa (eye worm) multidrug resistance protein 3 0.0067 0.4619 0.4611
Entamoeba histolytica multidrug resistance protein, putative 0.0021 0.0983 0.2103
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0021 0.0983 0.0383
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0067 0.4619 0.4611
Schistosoma mansoni multidrug resistance protein 0.0021 0.0983 0.097
Entamoeba histolytica ATP-binding cassette protein, putative 0.0021 0.0983 0.2103
Entamoeba histolytica hypothetical protein 0.0021 0.0983 0.2103
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0021 0.0983 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0136 1 1
Entamoeba histolytica P-glycoprotein-2, putative 0.002 0.0925 0.1978
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.0983 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0136 1 1
Leishmania major cytochrome p450-like protein 0.0019 0.083 0.022
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0136 1 1
Leishmania major p-glycoprotein e 0.0021 0.0983 0.0383
Echinococcus granulosus ATP binding cassette sub family B 0.0021 0.0983 0.097
Loa Loa (eye worm) hypothetical protein 0.0067 0.4561 0.4553
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Schistosoma mansoni smdr1 0.0021 0.0983 0.097
Brugia malayi ABC transporter family protein 0.0021 0.0983 0.097
Brugia malayi multidrug resistance related protein 1 0.0021 0.0983 0.097
Trichomonas vaginalis ABC transporter, putative 0.0067 0.4619 1
Mycobacterium tuberculosis Iron-regulated transporter IrtA 0.0021 0.0983 0.0383
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.0983 0.097
Entamoeba histolytica ATP-binding cassette protein, putative 0.0021 0.0983 0.2103
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.0983 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0021 0.0983 0.097
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.0983 0.097
Entamoeba histolytica P-glycoprotein 6, putative 0.0021 0.0983 0.2103
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0067 0.4619 1
Trichomonas vaginalis ABC transporter, putative 0.0067 0.4619 1
Entamoeba histolytica P-glycoprotein 5, putative 0.002 0.0925 0.1978
Entamoeba histolytica P-glyco protein 6, putative 0.0067 0.4619 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0021 0.0983 0.097
Trichomonas vaginalis taga, putative 0.0067 0.4619 1
Brugia malayi Protein kinase c protein 2 0.0048 0.3099 0.3089
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0067 0.4619 0.4261
Toxoplasma gondii ATP-binding cassette sub-family B member 5 0.0021 0.0983 0.097
Echinococcus granulosus protein kinase c epsilon type 0.0016 0.0602 0.0588
Schistosoma mansoni atypical protein kinase C 0.0015 0.0501 0.0487
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0136 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0016 0.0624 0.061
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0021 0.0983 0.0383
Leishmania major p-glycoprotein 0.0067 0.4619 0.4261
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0021 0.0983 0.097
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.083 0.0817
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0021 0.0983 1
Schistosoma mansoni serine/threonine protein kinase 0.0016 0.0602 0.0588
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0016 0.0602 0.0588
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.3772 0.3762
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Loa Loa (eye worm) hypothetical protein 0.0067 0.4619 0.4611
Toxoplasma gondii ABC transporter family protein 0.0021 0.0983 0.097
Echinococcus multilocularis ATP binding cassette sub family B 0.0067 0.4561 0.4553
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0067 0.4619 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0067 0.4619 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0021 0.0983 0.097
Trichomonas vaginalis abcb9, putative 0.0067 0.4619 1
Loa Loa (eye worm) hypothetical protein 0.004 0.2498 0.2486
Echinococcus granulosus multidrug resistance protein 1 0.0067 0.4619 0.4611
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Brugia malayi Isocitrate dehydrogenase 0.0136 1 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.083 0.0817
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0016 0.0624 0.061
Mycobacterium tuberculosis Probable drugs-transport transmembrane ATP-binding protein ABC transporter 0.0021 0.0983 0.0383
Leishmania major ATP-binding cassette protein subfamily B, member 1, putative 0.0021 0.0983 0.0383
Echinococcus multilocularis protein kinase c epsilon type 0.0016 0.0602 0.0588
Trypanosoma brucei multidrug resistance protein E 0.0021 0.0983 0.097
Entamoeba histolytica P-glycoprotein 5, putative 0.0067 0.4619 1
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0021 0.0983 0.097
Giardia lamblia MRP-like ABC transporter 0.0021 0.0983 1
Trichomonas vaginalis abcb9, putative 0.0067 0.4619 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0067 0.4619 0.4611
Echinococcus multilocularis ATP binding cassette sub family B 0.0021 0.0983 0.097
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Brugia malayi Probable isocitrate dehydrogenase 0.0016 0.0624 0.061
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0067 0.4619 0.4611
Loa Loa (eye worm) ABC transporter 0.0021 0.0983 0.097
Plasmodium falciparum multidrug resistance protein 1 0.0067 0.4619 0.4032
Onchocerca volvulus 0.0067 0.4619 0.5
Trypanosoma brucei ABC transporter, mitochondrial, putative 0.0021 0.0983 0.097
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0016 0.0624 0.061
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.002 0.0925 0.2003
Echinococcus multilocularis ATP binding cassette sub family B 0.0021 0.0983 0.097
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0136 1 1
Schistosoma mansoni unc-13 (munc13) 0.0024 0.1211 0.1198
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0021 0.0983 0.097
Schistosoma mansoni multidrug resistance protein 0.0021 0.0983 0.097
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0067 0.4619 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.2983 0.2973
Entamoeba histolytica P-glycoprotein-1 0.0067 0.4619 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0057 0.3772 0.3762
Entamoeba histolytica P-glycoprotein-2, putative 0.0067 0.4619 1
Brugia malayi P-glycoprotein-like protein 0.0021 0.0983 0.097
Trichomonas vaginalis AGC family protein kinase 0.0009 0.0015 0.0032
Echinococcus multilocularis ATP binding cassette sub family B 0.0021 0.0983 0.097
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.181 0.1797
Echinococcus multilocularis multidrug resistance protein 1 0.0067 0.4619 0.4611
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0021 0.0983 0.0166
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.004 0.2498 0.2486
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0021 0.0983 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0057 0.3772 0.3762
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0067 0.4619 0.4611
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0021 0.0983 0.097
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0067 0.4619 0.4611

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cell membranes assessed as decrease in [3H]-NMS dissociation rate at 10 uM after 3.5 hrs by scintillation counting analysis ChEMBL. 24164599
CL (ADMET) = 2.6 ml/min.kg Intrinsic clearance in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition by LC/MS/MS analysis ChEMBL. 24164599
IC50 (functional) = 300 nM Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) = 790 nM Negative allosteric modulation of rat muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (ADMET) = 7.4 uM Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis ChEMBL. 24164599
IC50 (ADMET) = 16 uM Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis ChEMBL. 24164599
IC50 (ADMET) = 25 uM Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis ChEMBL. 24164599
IC50 (ADMET) = 26 uM Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of rat muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of rat muscarinic acetylcholine receptor M3 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of rat muscarinic acetylcholine receptor M2 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of rat muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of human muscarinic acetylcholine receptor M3 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of human muscarinic acetylcholine receptor M2 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
IC50 (functional) > 30 uM Negative allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo-4 AM staining-based fluorescence assay ChEMBL. 24164599
Inhibition (binding) Displacement of [3H]-NMS from human muscarinic acetylcholine receptor M5 expressed in CHO cell membranes after 3 hrs by scintillation counting analysis ChEMBL. 24164599
Inhibition (binding) = 66 % Binding affinity to human CB1 receptor at 10 uM by radioligand binding assay relative to control ChEMBL. 24164599

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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