TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.774 | Formula: C19H13ClF3N3O
H donors: 1 H acceptors: 3 LogP: 4.19 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(nc1C)C(F)(F)F)Nc1ccc(c(c1)c1cccnc1)Cl
InChi: 1S/C19H13ClF3N3O/c1-11-14(5-7-17(25-11)19(21,22)23)18(27)26-13-4-6-16(20)15(9-13)12-3-2-8-24-10-12/h2-10H,1H3,(H,26,27)
InChiKey: HPROOKGHPPHWTF-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	beta-lactamase	0.0036	0.0818	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0818	0.1273
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0301	0.1988
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0818	0.1182
Echinococcus granulosus	mitogen activated protein kinase	0.0051	0.1515	0.1542
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.127	0.1292
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0818	1
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.1515	1
Loa Loa (eye worm)	T-complex protein 1	0.0024	0.0229	0.0356
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0301	0.1988
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0051	0.1515	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.2023	0.315
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0301	0.1988
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0818	0.5396
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1515	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0818	0.1273
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0024	0.0229	0.1509
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1515	1
Brugia malayi	T-complex protein 1, beta subunit	0.0024	0.0229	0.0356
Brugia malayi	Hint module family protein	0.0061	0.2023	0.315
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0818	0.5396
Brugia malayi	beta-lactamase	0.0036	0.0818	0.1273
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0818	0.0832
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.127	0.1835
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0818	0.5
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0024	0.0229	0.0233
Brugia malayi	beta-lactamase family protein	0.0036	0.0818	0.1273
Loa Loa (eye worm)	hypothetical protein	0.0061	0.2023	0.315
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0818	0.1273
Echinococcus multilocularis	hedgehog	0.0226	0.9826	1
Onchocerca volvulus		0.0154	0.6424	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0818	0.0818
Brugia malayi	MAP kinase sur-1	0.0051	0.1515	0.2359
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0024	0.0229	0.0331
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1515	1
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0024	0.0229	0.7588
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0818	0.1273
Brugia malayi	Hint module family protein	0.0061	0.2023	0.315
Toxoplasma gondii	t-complex protein beta subunit	0.0024	0.0229	0.1509
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0051	0.1515	0.1542
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0024	0.0229	0.0233
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0818	0.5396
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.127	0.1976
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.127	0.1835
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0301	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0818	0.5396
Loa Loa (eye worm)	hypothetical protein	0.0154	0.6424	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0301	0.1988
Schistosoma mansoni	hypothetical protein	0.0165	0.6917	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0051	0.1515	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.127	0.1292
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0301	0.3685
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0818	0.5396
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0818	1
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0024	0.0229	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0818	0.0818
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0818	0.5396
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0051	0.1515	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0301	0.0469
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0051	0.1515	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0818	0.1273
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0024	0.0229	0.2796
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0024	0.0229	0.1509
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0818	0.1273
Mycobacterium ulcerans	lipase LipD	0.0036	0.0818	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0818	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0818	0.1273
Echinococcus multilocularis	mitogen activated protein kinase	0.0051	0.1515	0.1542
Leishmania major	T-complex protein 1, beta subunit, putative	0.0024	0.0229	0.1509
Trypanosoma brucei	protein kinase, putative	0.0051	0.1515	1
Brugia malayi	T-complex protein 1, beta subunit	0.0024	0.0229	0.0356
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0818	0.0818
Toxoplasma gondii	ABC1 family protein	0.0036	0.0818	0.5396
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0024	0.0229	0.0331
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.127	0.1835
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.127	0.1292
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0818	0.0818
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0024	0.0229	0.1509
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0818	0.5
Brugia malayi	hypothetical protein	0.0025	0.0301	0.0469
Leishmania major	hypothetical protein, conserved	0.0025	0.0301	0.1988
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0051	0.1515	1
Trichomonas vaginalis	chaperonin, putative	0.0024	0.0229	0.1509
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0818	0.1273
Brugia malayi	hypothetical protein	0.0154	0.6424	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0818	0.5396
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0818	0.0818
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0818	0.0832
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0301	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0818	0.1273
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1515	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0818	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0818	0.1273
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0818	0.0818
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0051	0.1515	1
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.1515	1
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0024	0.0229	0.1509
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0818	0.1182
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.1515	0.2359
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0818	0.0818
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.127	0.1976
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0818	0.5396
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0818	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0818	0.0818
Trichomonas vaginalis	esterase, putative	0.0036	0.0818	0.5396
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0818	0.0818
Schistosoma mansoni	serine/threonine protein kinase	0.0051	0.1515	0.2191
Echinococcus granulosus	mitogen activated protein kinase 3	0.0051	0.1515	0.1542
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0051	0.1515	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0818	0.5396
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.127	0.1292
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0024	0.0229	0.0331
Echinococcus granulosus	Desert hedgehog protein	0.0226	0.9826	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 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: CHEMBL572256

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 1068730