TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.953 | Formula: C26H24ClN5O4
H donors: 3 H acceptors: 3 LogP: 5.46 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(Nc2ncccc2C(=O)Nc2cccnc2Nc2ccc(cc2)Cl)cc(c1OC)OC
InChi: 1S/C26H24ClN5O4/c1-34-21-14-18(15-22(35-2)23(21)36-3)31-24-19(6-4-12-28-24)26(33)32-20-7-5-13-29-25(20)30-17-10-8-16(27)9-11-17/h4-15H,1-3H3,(H,28,31)(H,29,30)(H,32,33)
InChiKey: ULDBSPJVJLTGFO-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0077	0.0546
Schistosoma mansoni	hypothetical protein	0.0077	0.3024	0.4403
Onchocerca volvulus		0.0029	0.1	0.0996
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0511	0.4698
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0816	1
Brugia malayi	Pre-SET motif family protein	0.0201	0.8195	0.8181
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0245	1	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.0197	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0752	1
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0767	0.0696
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0077	0.0546
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0816	1
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0315	0.3221
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.3603	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0077	0.3024	0.8359
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0816	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0511	0.0437
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0752	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0077	0.0546
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.0197	0.0341
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0752	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0197	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0816	0.0745
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0197	0.1966
Loa Loa (eye worm)	hypothetical protein	0.0117	0.4686	0.4645
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.3603	0.3554
Brugia malayi	Latrophilin receptor protein 2	0.0077	0.3024	0.2971
Loa Loa (eye worm)	hypothetical protein	0.0245	1	1
Schistosoma mansoni	hypothetical protein	0.0077	0.3024	0.4403
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.0197	0.1625
Schistosoma mansoni	DNA helicase recq5	0.001	0.0197	0.0179
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0511	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.1	0.262
Schistosoma mansoni	blooms syndrome DNA helicase	0.0018	0.0563	0.0726
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0816	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3603	0.5268
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0956	0.2494
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0752	0.0681
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0752	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0315	0.3221
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.3603	1
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0767	0.1958
Toxoplasma gondii	propionate-CoA ligase	0.0007	0.0077	0.0765
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0511	0.0437
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0.0077	0.0765
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0077	0.3024	0.2971
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.3603	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0752	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0752	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0167	0.6771	0.6746
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.0197	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0077	0.3024	0.2971
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0471	0.6071
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0752	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.6771	0.6746
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0445	0.4446
Leishmania major	hypothetical protein, conserved	0.0024	0.0816	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3603	0.5268
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0767	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1	0.0931
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0752	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0511	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0752	0.0681
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0077	0.0546
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0077	0.3024	0.8359
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0752	0.9144
Onchocerca volvulus		0.0229	0.9356	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.1	0.262
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0077	0.0546
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0253	0.0501
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0649	0.7746
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0452	0.407
Brugia malayi	hypothetical protein	0.0024	0.0816	0.0745
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.1	0.138
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.3603	0.5268
Trichomonas vaginalis	set domain proteins, putative	0.0229	0.9356	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.1	0.138
Schistosoma mansoni	hypothetical protein	0.0077	0.3024	0.4403
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0767	0.1958
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0752	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0752	1
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0511	0.5872
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0816	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0197	0.0121
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0077	0.0546
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0767	0.0744
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0816	0.8154
Brugia malayi	hypothetical protein	0.0016	0.0454	0.0381
Entamoeba histolytica	recQ family helicase, putative	0.0012	0.0315	0.4181
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0752	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.3603	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0752	0.9144
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0752	0.0681
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.1	0.138
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0007	0.0077	0.1017
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0752	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0077	0.3024	0.8359
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0253	0.0501
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.1	1
Schistosoma mansoni	DNA helicase recq1	0.001	0.0197	0.0179
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0197	0.0121
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0752	1
Brugia malayi	Pre-SET motif family protein	0.0029	0.1	0.0931
Schistosoma mansoni	hypothetical protein	0.0167	0.6771	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0471	0.6071
Echinococcus granulosus	GPCR family 2	0.0077	0.3024	0.8359
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0077	0.0546
Schistosoma mansoni	hypothetical protein	0.0077	0.3024	0.4403
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0077	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0471	0.6071
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0752	0.9144
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0077	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0752	0.0681
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0197	0.1966
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0511	0.6617
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0511	0.0437
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.1	0.138
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.0197	0.0341
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0077	0.0546
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0077	0.3024	0.2971
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0752	0.0681
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0.0077	0.0765
Onchocerca volvulus		0.0023	0.0752	0.0728
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0201	0.8195	0.8181
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0077	0.3024	0.8359
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0511	0.0437
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0752	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.1	0.262
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.3603	0.3554
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0245	1	1
Echinococcus multilocularis	GPCR, family 2	0.0077	0.3024	0.8359
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0752	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.1	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0077	0.0546
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0767	0.0696
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0315	0.3221
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.0197	0.0341
Trichomonas vaginalis	DNA helicase recq, putative	0.0012	0.0315	0.0257
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0511	0.6421
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0752	0.0681
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0816	0.8001
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0197	0.0121
Schistosoma mansoni	hypothetical protein	0.0011	0.0253	0.0264
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0471	0.6071

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 10.5 uM	Antiproliferative activity against human DU145 cells assessed as growth inhibition after 24 hrs by SRB assay	ChEMBL.	25468039

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: CHEMBL3360580

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 950585