TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.838 | Formula: C19H12ClF3N4OS
H donors: 1 H acceptors: 3 LogP: 5.24 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(nc1C)C(F)(F)F)Nc1ccc(c(c1)c1cn2c(n1)scc2)Cl
InChi: 1S/C19H12ClF3N4OS/c1-10-12(3-5-16(24-10)19(21,22)23)17(28)25-11-2-4-14(20)13(8-11)15-9-27-6-7-29-18(27)26-15/h2-9H,1H3,(H,25,28)
InChiKey: VFYKVHFFNGGOIO-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
Mus musculus	sonic hedgehog	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K06224 hedgehog, putative	Get druggable targets OG5_131225	All targets in OG5_131225

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 ulcerans	cytochrome P450 191A3 Cyp191A3	0.0076	0.0826	0.4165
Mycobacterium leprae	Conserved hypothetical protein	0.0076	0.0826	1
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0231	0.3047	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0076	0.0826	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0076	0.0826	0.2709
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0613	0.0613
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0246	0.0807
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0076	0.0826	0.2709
Echinococcus granulosus	ubiquitin specific protease 41	0.0231	0.3047	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0157	0.1982	0.1982
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0157	0.1982	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0076	0.0826	0.4165
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0032	0.0106
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0076	0.0826	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0175	0.0175
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0032	0.0106
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0076	0.0826	1
Brugia malayi	Doublecortin family protein	0.002	0.0013	0.0013
Brugia malayi	Cytochrome P450 family protein	0.0157	0.1982	0.1982
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0076	0.0826	0.4165
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0076	0.0826	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0246	0.0807
Brugia malayi	polk-prov protein	0.0031	0.0175	0.0175
Schistosoma mansoni	lipoxygenase	0.0082	0.091	0.2988
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0318	0.1605
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0013	0.0043
Brugia malayi	hypothetical protein	0.002	0.0013	0.0013
Echinococcus granulosus	dna polymerase kappa	0.0041	0.0318	0.1044
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0231	0.3047	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0246	0.0807
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0318	0.1044
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0076	0.0826	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0076	0.0826	0.4165
Echinococcus granulosus	Polycystic kidney disease protein	0.002	0.0013	0.0043
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0231	0.3047	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0246	0.0807
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0076	0.0826	1
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0318	0.1605
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0076	0.0826	0.4165
Brugia malayi	Cytochrome P450 family protein	0.0076	0.0826	0.0826
Schistosoma mansoni	hypothetical protein	0.0076	0.0826	0.2709
Brugia malayi	Inositol-1	0.0036	0.0246	0.0246
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0032	0.0106
Brugia malayi	Cytochrome P450 family protein	0.0134	0.1658	0.1658
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0076	0.0826	0.2709
Echinococcus granulosus	cytochrome P450 2K1	0.0076	0.0826	0.2709
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0175	0.0576
Brugia malayi	Hint module family protein	0.0061	0.0613	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0231	0.3047	0.3047
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0231	0.3047	1
Brugia malayi	Hint module family protein	0.0061	0.0613	0.0613
Plasmodium falciparum	LCCL domain-containing protein	0.002	0.0013	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0076	0.0826	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0032	0.0392
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0076	0.0826	0.2709
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0032	0.0192	0.2326
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0076	0.0826	0.4165
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0076	0.0826	0.2709
Brugia malayi	cytochrome P450	0.0076	0.0826	0.0826
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Trypanosoma brucei	DNA polymerase IV, putative	0.0034	0.0224	0.0735
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0246	0.0807
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0246	0.0807
Schistosoma mansoni	cytochrome P450	0.0076	0.0826	0.2709
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0117	0.1418	0.4654
Onchocerca volvulus		0.002	0.0013	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0076	0.0826	1
Schistosoma mansoni	rab6-interacting	0.002	0.0013	0.0043
Trypanosoma cruzi	cytochrome P450, putative	0.0157	0.1982	0.6506
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0076	0.0826	1
Trichomonas vaginalis	conserved hypothetical protein	0.0231	0.3047	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0246	0.0807
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0076	0.0826	1
Onchocerca volvulus		0.002	0.0013	0.5
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0076	0.0826	0.4165
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0032	0.0106
Loa Loa (eye worm)	cytochrome P450 family protein	0.0134	0.1658	0.1658
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.0318	0.1044
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0246	0.0807
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0246	0.0807
Schistosoma mansoni	rab6-interacting	0.002	0.0013	0.0043
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0076	0.0826	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0076	0.0826	1
Leishmania major	cytochrome p450-like protein	0.0076	0.0826	0.2709
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0613	0.0613
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0076	0.0826	0.4165
Leishmania major	cytochrome p450-like protein	0.0076	0.0826	0.2709
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0318	0.1044
Leishmania major	cytochrome p450-like protein	0.0157	0.1982	0.6506
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Echinococcus granulosus	Desert hedgehog protein	0.0226	0.2979	0.9778
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0175	0.0576
Schistosoma mansoni	hypothetical protein	0.0165	0.2097	0.6882
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0076	0.0826	0.4165
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0888	0.0888
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0076	0.0826	0.4165
Loa Loa (eye worm)	hypothetical protein	0.002	0.0013	0.0013
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0231	0.3047	1
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0076	0.0826	0.4165
Echinococcus multilocularis		0.0076	0.0826	0.2709
Schistosoma mansoni	hypothetical protein	0.002	0.0013	0.0043
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0013	0.0043
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0231	0.3047	1
Trypanosoma brucei	cytochrome P450, putative	0.0157	0.1982	0.6506
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0076	0.0826	0.4165
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0076	0.0826	1
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0076	0.0826	0.4165
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0076	0.0826	0.4165
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0076	0.0826	0.4165
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0076	0.0826	0.4165
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0076	0.0826	0.4165
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0246	1
Trypanosoma brucei	unspecified product	0.0034	0.0224	0.0735
Echinococcus multilocularis	Polycystic kidney disease protein	0.002	0.0013	0.0043
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0231	0.3047	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0246	0.0807
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0246	0.1241
Trichomonas vaginalis	DNA polymerase eta, putative	0.0041	0.0318	0.1044
Schistosoma mansoni	loxhd1	0.002	0.0013	0.0043
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0246	0.0807
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0076	0.0826	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0157	0.1982	0.1982
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0076	0.0826	1
Brugia malayi	hypothetical protein	0.002	0.0013	0.0013
Echinococcus multilocularis	lipoxygenase domain containing protein	0.002	0.0013	0.0043
Echinococcus multilocularis	ubiquitin specific protease 41	0.0231	0.3047	1
Echinococcus granulosus	RUN	0.002	0.0013	0.0043
Trypanosoma cruzi	cytochrome P450, putative	0.0157	0.1982	0.6506
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0231	0.3047	1
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0246	0.0807
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0076	0.0826	1
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0076	0.0826	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0246	0.2979
Mycobacterium leprae	putative cytochrome p450	0.0076	0.0826	1
Schistosoma mansoni	polycystin 1-related	0.002	0.0013	0.0043
Echinococcus multilocularis	hedgehog	0.0226	0.2979	0.9778
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0076	0.0826	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0231	0.3047	1
Loa Loa (eye worm)	CYP4Cod1	0.0157	0.1982	0.1982
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0117	0.1418	0.4654
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0076	0.0826	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0013	0.0013
Brugia malayi	Cytochrome P450 family protein	0.0157	0.1982	0.1982
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0076	0.0826	1
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0076	0.0826	0.4165
Loa Loa (eye worm)	doublecortin family protein	0.002	0.0013	0.0013
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Loa Loa (eye worm)	cytochrome P450	0.0076	0.0826	0.0826
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0076	0.0826	1
Schistosoma mansoni	lipoxygenase	0.0117	0.1418	0.4654
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0231	0.3047	1
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0076	0.0826	0.4165
Echinococcus granulosus	lipoxygenase domain containing protein	0.002	0.0013	0.0043
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0231	0.3047	0.3047
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0231	0.3047	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0041	0.0318	0.1044
Loa Loa (eye worm)	inositol-1	0.0036	0.0246	0.0246
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0318	0.1044
Echinococcus multilocularis	RUN	0.002	0.0013	0.0043
Plasmodium vivax	multidomain scavenger receptor, putative	0.002	0.0013	1
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0231	0.3047	1
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0076	0.0826	0.4165
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0231	0.3047	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0231	0.3047	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.2 uM	Inhibition of SHH in mouse C3H10T1/2 cells by Gli-luciferase reporter gene assay	ChEMBL.	19716296

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: CHEMBL583270

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 1079624