TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.605 | Formula: C29H33N5O2
H donors: 1 H acceptors: 4 LogP: 4.55 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCCCC1)NCc1nccc(c1COc1cccc2c1nc(C)cc2c1ccnn1C)C
InChi: 1S/C29H33N5O2/c1-19-12-14-30-25(17-31-29(35)21-8-5-4-6-9-21)24(19)18-36-27-11-7-10-22-23(16-20(2)33-28(22)27)26-13-15-32-34(26)3/h7,10-16,21H,4-6,8-9,17-18H2,1-3H3,(H,31,35)
InChiKey: QUNIRDORWCGMDO-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	bradykinin receptor B2	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 19	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	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)	cytochrome P450 family 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
Brugia malayi	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
Trypanosoma cruzi	cytochrome P450, putative	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
Candida albicans	cytochrome P450 556	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
Trypanosoma brucei	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	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Loa Loa (eye worm)	CYP4Cod1	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
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 granulosus	pyroglutamylated rfamide peptide receptor	bradykinin receptor B2	391 aa	354 aa	19.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3486	0.7452
Trichomonas vaginalis	helicase, putative	0.0007	0.0474	0.1806
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0007	0.0554	0.1191
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0009	0.0781	0.0774
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0009	0.0781	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2437	0.5209
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.3486	1
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0009	0.0781	0.224
Leishmania major	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0554	0.1589
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0007	0.0554	0.1589
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0009	0.0781	0.224
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0554	0.1184
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0891	0.1916
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.2437	0.5
Leishmania major	cytochrome p450-like protein	0.0019	0.257	0.7374
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.2628	0.7538
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0554	0.1589
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0009	0.0781	0.224
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0009	0.0781	0.224
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0009	0.0781	0.224
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.3486	1
Loa Loa (eye worm)	oxidoreductase	0.0007	0.0554	0.1184
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0474	0.1806
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.2628	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0009	0.0781	0.224
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0554	0.1589
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.3486	1
Echinococcus multilocularis		0.0009	0.0781	0.1679
Schistosoma mansoni	hypothetical protein	0.0009	0.0781	0.0781
Mycobacterium tuberculosis	PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0006	0.0385	0.1103
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0009	0.0781	0.224
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0009	0.0781	0.2972
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0891	0.1916
Schistosoma mansoni	cytochrome P450	0.0009	0.0781	0.0781
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.2628	1
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0009	0.0781	0.0774
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.2628	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.3486	0.7452
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0009	0.0781	0.224
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0554	0.1184
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0009	0.0781	0.2972
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.8861	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.4363	0.9327
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.3486	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0554	0.1184
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.2437	0.9273
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0009	0.0781	0.0774
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0554	0.1589
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.3486	1
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0554	0.1184
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0007	0.0554	0.1191
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.3486	1
Schistosoma mansoni	ap endonuclease	0.0019	0.2628	0.2628
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0554	0.1184
Schistosoma mansoni	ap endonuclease	0.0019	0.2628	0.2628
Trypanosoma cruzi	pantothenate kinase subunit, putative	0.0005	0.0169	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0554	0.1184
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0009	0.0781	0.224
Echinococcus multilocularis	cpg binding protein	0.0031	0.465	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.2437	0.6421
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0009	0.0781	0.224
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.3486	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0554	0.1589
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0554	0.2108
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0009	0.0781	0.0774
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0009	0.0781	0.0774
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0009	0.0781	0.0774
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.3486	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0554	0.2108
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0554	0.2108
Onchocerca volvulus		0.0007	0.0554	0.127
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0554	0.2108
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0056	0.0056
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2267	0.6504
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0554	0.0625
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0009	0.0781	0.0774
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.257	0.5495
Brugia malayi	AMP-binding enzyme family protein	0.0007	0.0554	0.1184
Leishmania major	cytochrome p450-like protein	0.0009	0.0781	0.224
Onchocerca volvulus		0.0025	0.3486	0.7989
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0584	0.1257
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.3486	0.7452
Schistosoma mansoni	cpg binding protein	0.0031	0.465	0.465
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.3486	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.3486	1
Brugia malayi	cytochrome P450	0.0009	0.0781	0.1669
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.0554	0.1589
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0009	0.0781	0.0881
Brugia malayi	Cytochrome P450 family protein	0.0009	0.0781	0.1669
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.3486	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.1125	0.2404
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2267	0.6504
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.2628	0.5651
Trypanosoma brucei	cytochrome P450, putative	0.0019	0.257	0.9782
Leishmania major	cytochrome p450-like protein	0.0009	0.0781	0.224
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0554	0.1589
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.3486	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0474	0.1806
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0554	0.1589
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.257	0.9782
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0474	0.1806
Brugia malayi	Cytochrome P450 family protein	0.0032	0.4678	1
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0009	0.0781	0.2972
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2437	0.5209
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0.0554	0.2108
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0474	0.1806
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.2437	0.9273
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0584	0.1257
Brugia malayi	Cytochrome P450 family protein	0.0019	0.257	0.5495
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0891	0.1904
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0009	0.0781	0.0774
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.2628	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.2628	0.7073
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0009	0.0781	0.0774
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.2628	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.2628	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.2437	0.699
Loa Loa (eye worm)	cytochrome P450	0.0009	0.0781	0.1669
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0009	0.0781	0.0774
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0009	0.0781	0.0774
Schistosoma mansoni	cpg binding protein	0.0031	0.465	0.465
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.2628	0.5651
Leishmania major	pantothenate kinase subunit, putative	0.0005	0.0169	0.0486
Schistosoma mansoni	cpg binding protein	0.003	0.4363	0.4363
Brugia malayi	Cytochrome P450 family protein	0.0019	0.257	0.5495
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0554	0.2108
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.3486	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0007	0.0554	0.2108
Mycobacterium leprae	putative cytochrome p450	0.0009	0.0781	0.0774
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0007	0.0554	0.2108
Brugia malayi	CXXC zinc finger family protein	0.003	0.4363	0.9327
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0009	0.0781	0.224
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0474	0.1806
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0009	0.0781	0.224
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0009	0.0781	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2437	0.5209
Leishmania major	acetyl-CoA synthetase, putative	0.0007	0.0554	0.1589
Echinococcus granulosus	cytochrome P450 2K1	0.0009	0.0781	0.1679
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0009	0.0781	0.0774
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0554	0.0625
Mycobacterium leprae	Conserved hypothetical protein	0.0009	0.0781	0.0774
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0584	0.1257
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0009	0.0781	0.224
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.2628	1
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0009	0.0781	0.2972
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0554	0.1589
Mycobacterium ulcerans	hypothetical protein	0.0025	0.3486	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0009	0.0781	0.224
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2267	0.6504
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.2628	0.7538
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0009	0.0781	0.224
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0009	0.0781	0.224
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.2628	0.7538
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.257	0.5495
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0007	0.0554	0.1184
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0009	0.0781	0.0774
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0009	0.0781	0.0774
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0.0554	0.2108
Echinococcus granulosus	cpg binding protein	0.0031	0.465	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.3486	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.2628	0.5
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0554	0.1589
Onchocerca volvulus		0.0007	0.0554	0.127
Loa Loa (eye worm)	CYP4Cod1	0.0019	0.257	0.5495
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0009	0.0781	0.0774
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0584	0.1257
Schistosoma mansoni	acetyl-CoA synthetase	0.0007	0.0554	0.0554
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.2628	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.4678	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0009	0.0781	0.224
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.3486	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0474	0.1806
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0009	0.0781	0.0774
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0009	0.0781	0.224
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0007	0.0554	0.1184
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0474	0.1806
Onchocerca volvulus		0.0007	0.0554	0.127
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.257	0.9782
Toxoplasma gondii	exonuclease III APE	0.0019	0.2628	0.2966
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.2267	0.6504
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0009	0.0781	0.224
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0584	0.0584
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0554	0.1589
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3486	0.7452
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.3486	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.3486	0.7452
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0554	0.1589
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0474	0.1806
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.2628	0.5617
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0871	0.1862
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0554	0.0625
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.2628	0.5617
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0554	0.1589
Onchocerca volvulus		0.0007	0.0554	0.127
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0009	0.0781	0.224
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0007	0.0554	0.1184
Loa Loa (eye worm)	hypothetical protein	0.0025	0.3486	0.7452
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0009	0.0781	0.0774
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0009	0.0781	0.224
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0009	0.0781	0.0774
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.3486	1
Onchocerca volvulus		0.003	0.4363	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2437	0.5209
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0474	0.1806
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0007	0.0554	0.2108
Loa Loa (eye worm)	hypothetical protein	0.0018	0.2437	0.5209
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0019	0.257	0.6878
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.2628	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.8 nM	Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization	ChEMBL.	19552431
IC50 (binding)	= 10 nM	Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in HEK293 cells	ChEMBL.	19552431
IC50 (ADMET)	= 1.6 uM	Inhibition of human CYP2C19 by microtiter plate assay	ChEMBL.	19552431
IC50 (ADMET)	= 2.5 uM	Inhibition of human CYP3A4 by microtiter plate assay	ChEMBL.	19552431

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

ChEMBL: CHEMBL559565

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1054399