TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.815 | Formula: C21H16ClFN2O3
H donors: 3 H acceptors: 3 LogP: 4.69 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)N1N=C(CC1c1ccc(c(c1)F)O)c1ccc(cc1O)O
InChi: 1S/C21H16ClFN2O3/c22-13-2-1-3-14(9-13)25-19(12-4-7-20(27)17(23)8-12)11-18(24-25)16-6-5-15(26)10-21(16)28/h1-10,19,26-28H,11H2
InChiKey: VNOPTNCUEVRKCG-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	protein kinase C, iota	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	protein kinase c iota type	Get druggable targets OG5_131830	All targets in OG5_131830
Schistosoma mansoni	atypical protein kinase C	Get druggable targets OG5_131830	All targets in OG5_131830
Echinococcus multilocularis	protein kinase c iota type	Get druggable targets OG5_131830	All targets in OG5_131830
Brugia malayi	protein kinase C3,putative	Get druggable targets OG5_131830	All targets in OG5_131830
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	Get druggable targets OG5_131830	All targets in OG5_131830
Schistosoma japonicum	ko:K06069 atypical protein kinase C, putative	Get druggable targets OG5_131830	All targets in OG5_131830

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	0.0063	0.4653	0.5
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0063	0.4653	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0117	0.9361	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0018	0.0658	0.0683
Brugia malayi	Animal haem peroxidase family protein	0.0024	0.1174	0.1365
Echinococcus multilocularis		0.0063	0.4653	0.496
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0063	0.4653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0063	0.4653	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0063	0.4653	0.5
Entamoeba histolytica	protein kinase, putative	0.001	0.0019	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0063	0.4653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0063	0.4653	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0063	0.4653	0.5
Schistosoma mansoni	peroxidasin	0.0024	0.1174	0.1157
Entamoeba histolytica	protein kinase, putative	0.001	0.0019	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Brugia malayi	Cytochrome P450 family protein	0.0063	0.4653	0.5478
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0063	0.4653	0.5
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0114	0.9117	1
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0063	0.4653	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0018	0.0658	0.0683
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0063	0.4653	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0063	0.4653	0.5
Schistosoma mansoni	peroxidasin	0.0024	0.1174	0.1157
Echinococcus granulosus	protein kinase c epsilon type	0.0018	0.0658	0.0683
Schistosoma mansoni	serine/threonine protein kinase	0.0018	0.0658	0.0639
Schistosoma mansoni	hypothetical protein	0.0063	0.4653	0.4643
Leishmania major	cytochrome p450-like protein	0.0063	0.4653	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0063	0.4653	0.5094
Onchocerca volvulus	Peroxidasin homolog	0.0024	0.1174	0.5
Leishmania major	cytochrome p450-like protein	0.0063	0.4653	0.5
Onchocerca volvulus	Chorion peroxidase homolog	0.0024	0.1174	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Onchocerca volvulus	Peroxidasin homolog	0.0024	0.1174	0.5
Echinococcus granulosus	peroxidasin	0.0024	0.1174	0.1236
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0063	0.4653	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0063	0.4653	1
Onchocerca volvulus	Dual oxidase homolog	0.0024	0.1174	0.5
Entamoeba histolytica	protein kinase, putative	0.001	0.0019	0.5
Schistosoma mansoni	cytochrome P450	0.0063	0.4653	0.4643
Brugia malayi	Cytochrome P450 family protein	0.0063	0.4653	0.5478
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0063	0.4653	0.5
Mycobacterium leprae	putative cytochrome p450	0.0063	0.4653	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0063	0.4653	0.5094
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0063	0.4653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0063	0.4653	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0063	0.4653	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0063	0.4653	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0063	0.4653	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0024	0.1174	0.1365
Brugia malayi	Cytochrome P450 family protein	0.0063	0.4653	0.5478
Brugia malayi	Cytochrome P450 family protein	0.0063	0.4653	0.5478
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0063	0.4653	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0063	0.4653	0.496
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Trypanosoma brucei	cytochrome P450, putative	0.0063	0.4653	1
Loa Loa (eye worm)	animal heme peroxidase	0.0024	0.1174	0.127
Schistosoma mansoni	serine/threonine protein kinase	0.0018	0.0658	0.0639
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0063	0.4653	0.5
Brugia malayi	hypothetical protein	0.0024	0.1174	0.1365
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0063	0.4653	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0063	0.4653	0.5
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0063	0.4653	0.5
Brugia malayi	protein kinase C3,putative	0.0107	0.8478	1
Loa Loa (eye worm)	cytochrome P450	0.0063	0.4653	0.5094
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0063	0.4653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Brugia malayi	Peroxidasin	0.0024	0.1174	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0018	0.0658	0.0701
Trypanosoma cruzi	cytochrome P450, putative	0.0063	0.4653	0.5
Onchocerca volvulus		0.0024	0.1174	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0063	0.4653	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Onchocerca volvulus		0.0024	0.1174	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0063	0.4653	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0063	0.4653	0.5
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0063	0.4653	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0063	0.4653	0.5094
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0063	0.4653	1
Brugia malayi	cytochrome P450	0.0063	0.4653	0.5478
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0063	0.4653	0.5
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0063	0.4653	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0024	0.1174	0.127
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0063	0.4653	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0024	0.1174	0.127
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0063	0.4653	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0024	0.1174	0.1365
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0063	0.4653	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0018	0.0658	0.0639
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0063	0.4653	0.5
Brugia malayi	Blistered cuticle protein 3	0.0024	0.1174	0.1365
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0063	0.4653	0.5
Echinococcus multilocularis	peroxidasin	0.0024	0.1174	0.1236
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Brugia malayi	Animal haem peroxidase family protein	0.0024	0.1174	0.1365
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0063	0.4653	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0063	0.4653	0.5
Onchocerca volvulus		0.0024	0.1174	0.5
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0063	0.4653	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0063	0.4653	0.5094
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Echinococcus granulosus	protein kinase c iota type	0.0117	0.9361	1
Mycobacterium leprae	Conserved hypothetical protein	0.0063	0.4653	0.5
Onchocerca volvulus	Peroxidase homolog	0.0024	0.1174	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0018	0.0658	0.0683
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1174	0.127
Brugia malayi	Animal haem peroxidase family protein	0.0024	0.1174	0.1365
Loa Loa (eye worm)	animal heme peroxidase	0.0024	0.1174	0.127
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0063	0.4653	0.5
Entamoeba histolytica	protein kinase, putative	0.001	0.0019	0.5
Onchocerca volvulus	Peroxidase homolog	0.0024	0.1174	0.5
Leishmania major	cytochrome p450-like protein	0.0063	0.4653	0.5
Trichomonas vaginalis	AGC family protein kinase	0.001	0.0019	1
Brugia malayi	protein kinase C II.	0.0018	0.0658	0.0754
Loa Loa (eye worm)	blistered cuticle protein 3	0.0024	0.1174	0.127

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	< 0.1 uM	Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay	ChEMBL.	25058929
IC50 (binding)	= 1.1 uM	Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation by reporter gene assay	ChEMBL.	25058929
Inhibition (binding)	= 87.4 %	Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNFalpha-induced NF-kappaB activation at 5 uM by reporter gene assay	ChEMBL.	25058929
Inhibition (binding)	= 89 %	Inhibition of human PKCzeta assessed as phosphorylation reaction at 10 uM after 4 mins incubation by cell-free assay	ChEMBL.	25058929

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: CHEMBL3323361

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 923238