TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 796.441 | Formula: C39H50ClN7O5S2
H donors: 2 H acceptors: 5 LogP: 5.64 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: CN(C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)CCN(C(=O)OCc1scnc1)Cc1ccccc1Cl)CCN1CCOCC1)Cc1csc(n1)C(C)C
InChi: 1S/C39H50ClN7O5S2/c1-28(2)37-43-32(26-53-37)24-45(3)38(49)44-35(14-15-46-17-19-51-20-18-46)36(48)42-31(21-29-9-5-4-6-10-29)13-16-47(23-30-11-7-8-12-34(30)40)39(50)52-25-33-22-41-27-54-33/h4-12,22,26-28,31,35H,13-21,23-25H2,1-3H3,(H,42,48)(H,44,49)/t31-,35+/m1/s1
InChiKey: YBLOSHNBIZTDHF-NQVJXQQZSA-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	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	cytochrome P450 56	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
Leishmania mexicana	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
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
Leishmania major	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
Brugia malayi	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
Leishmania infantum	cytochrome p450-like 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 cruzi	cytochrome P450, putative	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
Loa Loa (eye worm)	CYP4Cod1	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
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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
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 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
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	NADPH dependent 2,4-dienoyl-CoA reductase FadH	0.0015	0.0084	0.0048
Trypanosoma cruzi	pyridine nucleotide-disulphide oxidoreductase, putative	0.0015	0.0084	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0062	0.0074
Echinococcus granulosus	lamin	0.0026	0.121	0.1135
Loa Loa (eye worm)	glutathione reductase	0.0099	0.8387	1
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprA	0.0015	0.0084	0.0048
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0509	0.0429
Trypanosoma cruzi	hypothetical protein, conserved	0.0015	0.0084	0.0023
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0062	0.474	0.5619
Trichomonas vaginalis	mercuric reductase, putative	0.0057	0.418	0.7666
Echinococcus granulosus	thioredoxin glutathione reductase	0.0099	0.8387	0.8373
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0057	0.418	0.4131
Trypanosoma cruzi	trypanothione reductase, putative	0.0099	0.8387	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0042	0.27	0.322
Echinococcus multilocularis	lamin dm0	0.0026	0.121	0.1135
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0057	0.418	0.4946
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.005	0.3551	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0057	0.418	0.4934
Mycobacterium tuberculosis	Probable oxidoreductase	0.0057	0.418	0.4934
Schistosoma mansoni	intermediate filament proteins	0.0026	0.121	0.1135
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0057	0.418	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0057	0.418	0.4946
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0015	0.0084	0.01
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.121	0.1443
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.005	0.3551	1
Plasmodium falciparum	glutathione reductase	0.0057	0.418	0.4934
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0057	0.418	0.4131
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0062	0.0074
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0065	0.0077
Onchocerca volvulus		0.0019	0.0509	0.1226
Toxoplasma gondii	NADPH-glutathione reductase	0.0057	0.418	0.4934
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0057	0.418	0.4946
Brugia malayi	intermediate filament protein	0.0026	0.121	0.1443
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0057	0.418	1
Plasmodium vivax	DNA gyrase subunit B, putative	0.0023	0.0849	0.0921
Mycobacterium ulcerans	monoxygenase	0.0015	0.0084	0.0048
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0057	0.418	0.4934
Loa Loa (eye worm)	hypothetical protein	0.0047	0.3182	0.3794
Trypanosoma brucei	pyridine nucleotide-disulphide oxidoreductase, putative	0.0015	0.0084	0.0023
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0509	0.0607
Trypanosoma brucei	2,4-dienoyl-coa reductase-like protein	0.0015	0.0084	0.0023
Onchocerca volvulus		0.0026	0.121	0.3246
Mycobacterium ulcerans	NADH dehydrogenase	0.0015	0.0084	0.0048
Brugia malayi	hypothetical protein	0.0019	0.0509	0.0607
Trypanosoma cruzi	trypanothione reductase, putative	0.0057	0.418	0.4946
Onchocerca volvulus		0.0026	0.121	0.3246
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0065	0.0077
Entamoeba histolytica	DNA topoisomerase II, putative	0.0069	0.5427	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.162	0.1932
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0055	0.3969	0.4692
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0057	0.418	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0057	0.418	0.4946
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0062	0.0074
Leishmania major	hypothetical protein, conserved	0.0015	0.0084	0.0023
Trypanosoma cruzi	hypothetical protein, conserved	0.0015	0.0084	0.0023
Plasmodium falciparum	glutathione reductase	0.0099	0.8387	1
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprA	0.0015	0.0084	0.0048
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.121	0.1443
Schistosoma mansoni	loxhd1	0.0019	0.0509	0.0429
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0057	0.418	0.4946
Brugia malayi	Thioredoxin reductase	0.0099	0.8387	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0057	0.418	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0038	0.2307	0.5426
Mycobacterium ulcerans	dehydrogenase	0.0015	0.0084	0.0048
Trypanosoma cruzi	NADPH:adrenodoxin oxidoreductase, mitochondrial, putative	0.0015	0.0084	0.0023
Treponema pallidum	NADH oxidase	0.0057	0.418	1
Schistosoma mansoni	DNA topoisomerase II	0.0069	0.5427	0.5388
Loa Loa (eye worm)	thioredoxin reductase	0.0099	0.8387	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0057	0.418	0.4985
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0057	0.418	0.4934
Mycobacterium ulcerans	glutamate synthase subunit beta	0.0015	0.0084	0.0048
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Toxoplasma gondii	thioredoxin reductase	0.0099	0.8387	1
Plasmodium vivax	DNA topoisomerase II, putative	0.0069	0.5427	0.6435
Onchocerca volvulus		0.0019	0.0509	0.1226
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.005	0.3551	1
Schistosoma mansoni	lamin	0.0026	0.121	0.1135
Plasmodium vivax	thioredoxin reductase, putative	0.0099	0.8387	1
Schistosoma mansoni	rab6-interacting	0.0019	0.0509	0.0429
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0065	0.0077
Trypanosoma cruzi	2,4-dienoyl-coa reductase fadh1, putative	0.0015	0.0084	0.0023
Plasmodium falciparum	thioredoxin reductase	0.0057	0.418	0.4934
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0057	0.418	1
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0023	0.0849	0.0921
Leishmania major	2,4-dienoyl-coa reductase fadh1, putative	0.0015	0.0084	0.0023
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0069	0.5427	0.6471
Plasmodium falciparum	DNA topoisomerase 2	0.0069	0.5427	0.6435
Schistosoma mansoni	rab6-interacting	0.0019	0.0509	0.0429
Schistosoma mansoni	polycystin 1-related	0.0019	0.0509	0.0429
Schistosoma mansoni	hypothetical protein	0.0019	0.0509	0.0429
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0057	0.418	0.4946
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0023	0.0849	0.1867
Trypanosoma brucei	NADH dehydrogenase	0.0015	0.0084	0.0023
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0023	0.0849	0.0921
Mycobacterium ulcerans	ferredoxin reductase	0.0015	0.0084	0.0048
Mycobacterium ulcerans	DNA gyrase subunit B	0.0023	0.0849	0.1906
Leishmania major	DNA topoisomerase ii	0.0062	0.474	0.5619
Loa Loa (eye worm)	pyridine nucleotide-disufhide oxidoreductase	0.0015	0.0084	0.01
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0042	0.27	0.322
Loa Loa (eye worm)	hypothetical protein	0.0026	0.121	0.1443
Mycobacterium ulcerans	hypothetical protein	0.0015	0.0084	0.0048
Brugia malayi	Probable DNA topoisomerase II	0.0069	0.5427	0.6471
Mycobacterium ulcerans	NADPH:adrenodoxin oxidoreductase FprB	0.0015	0.0084	0.0048
Plasmodium falciparum	DNA gyrase subunit B	0.0023	0.0849	0.0921
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0099	0.8387	0.8373
Plasmodium falciparum	LCCL domain-containing protein	0.0019	0.0509	0.0512
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0069	0.5427	0.5388
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0057	0.418	0.4934
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0057	0.418	1
Echinococcus multilocularis	lamin	0.0026	0.121	0.1135
Trypanosoma brucei	NADPH:adrenodoxin oxidoreductase, mitochondrial, putative	0.0015	0.0084	0.0023
Echinococcus granulosus	Polycystic kidney disease protein	0.0019	0.0509	0.0429
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0509	0.0607
Plasmodium vivax	multidomain scavenger receptor, putative	0.0019	0.0509	0.0512
Chlamydia trachomatis	DNA gyrase subunit B	0.0023	0.0849	0.1867
Echinococcus multilocularis	Polycystic kidney disease protein	0.0019	0.0509	0.0429
Echinococcus multilocularis	musashi	0.0026	0.121	0.1135
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0062	0.474	0.5619
Brugia malayi	NADPH:adrenodoxin oxidoreductase, mitochondrial precursor	0.0015	0.0084	0.01
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0509	0.0429
Mycobacterium ulcerans	NADH dehydrogenase Ndh	0.0015	0.0084	0.0048
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0069	0.5427	0.6471
Trypanosoma cruzi	2,4-dienoyl-coa reductase-like protein, putative	0.0015	0.0084	0.0023
Mycobacterium ulcerans	thioredoxin reductase TrxB2	0.0015	0.0084	0.0048
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0062	0.474	0.5619
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.121	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0031	0.162	0.1932
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0023	0.0849	0.1867
Leishmania major	hypothetical protein, conserved	0.0015	0.0084	0.0023
Trypanosoma cruzi	NADH dehydrogenase, putative	0.0015	0.0084	0.0023
Plasmodium falciparum	thioredoxin reductase	0.0099	0.8387	1
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.0065	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0047	0.3182	0.3794
Leishmania major	trypanothione reductase	0.0099	0.8387	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0057	0.418	0.4934
Brugia malayi	Doublecortin family protein	0.0019	0.0509	0.0607
Trichomonas vaginalis	glutathione reductase, putative	0.0057	0.418	0.7666
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0057	0.418	0.8125
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0069	0.5427	1
Trypanosoma cruzi	NADH dehydrogenase, putative	0.0015	0.0084	0.0023
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0069	0.5427	0.5388
Trypanosoma cruzi	pyridine nucleotide-disulphide oxidoreductase, putative	0.0015	0.0084	0.0023
Schistosoma mansoni	lamin	0.0026	0.121	0.1135
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Loa Loa (eye worm)	TOPoisomerase family member	0.0069	0.5427	0.6471
Plasmodium vivax	glutathione reductase, putative	0.0099	0.8387	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1162	0.1386
Echinococcus granulosus	intermediate filament protein	0.0026	0.121	0.1135
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0057	0.418	0.4131
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase family protein	0.0015	0.0084	0.01
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0057	0.418	0.4946
Loa Loa (eye worm)	programmed cell death 8	0.0015	0.0084	0.01
Leishmania major	NADH dehydrogenase, putative	0.0015	0.0084	0.0023
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0057	0.418	0.4946
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0065	0.0077
Trypanosoma brucei	trypanothione reductase	0.0099	0.8387	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0509	0.0429
Leishmania major	hypothetical protein, conserved	0.0015	0.0084	0.0023
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0057	0.418	1
Trypanosoma brucei	hypothetical protein, conserved	0.0015	0.0084	0.0023
Mycobacterium ulcerans	NADH dehydrogenase Ndh1	0.0015	0.0084	0.0048
Schistosoma mansoni	lipoxygenase	0.0081	0.6571	0.6542
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0084	0.01
Leishmania major	2,4-dienoyl-coa reductase-like protein	0.0015	0.0084	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0509	0.0607
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0057	0.418	0.4934
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0057	0.418	0.4946
Trypanosoma brucei	DNA topoisomerase ii	0.0055	0.3969	0.4692
Leishmania major	mitochondrial DNA topoisomerase II	0.0055	0.3969	0.4692
Giardia lamblia	DNA topoisomerase II	0.0066	0.5126	1
Brugia malayi	hypothetical protein	0.0019	0.0509	0.0607
Trypanosoma brucei	pyridine nucleotide-disulphide oxidoreductase, putative	0.0015	0.0084	0.0023
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0509	0.0429
Echinococcus granulosus	RUN	0.0019	0.0509	0.0429
Toxoplasma gondii	DNA topoisomerase 2, putative	0.0069	0.5427	0.6435
Brugia malayi	glutathione reductase	0.0099	0.8387	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0057	0.418	0.4934
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0057	0.418	0.4934
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0099	0.8387	1
Brugia malayi	glutamate synthase	0.0015	0.0084	0.01
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0062	0.474	0.5619
Echinococcus multilocularis	RUN	0.0019	0.0509	0.0429
Echinococcus granulosus	lamin dm0	0.0026	0.121	0.1135
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0055	0.3969	0.4692

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 0.34 uM	Inhibition of human CYP3A4-mediated midazolam 1'-hydroxylase activity	ChEMBL.	24411125
IC50 (binding)	> 30 uM	Inhibition of HIV-1 protease	ChEMBL.	24411125

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: CHEMBL3114733

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1836126