TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 425.482 | Formula: C25H23N5O2
H donors: 4 H acceptors: 3 LogP: 2.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)NC(=O)NCc1cccc(c1)C(=O)Nc1ccc2c(c1)CNCC2
InChi: 1S/C25H23N5O2/c26-14-17-4-7-22(8-5-17)30-25(32)28-15-18-2-1-3-20(12-18)24(31)29-23-9-6-19-10-11-27-16-21(19)13-23/h1-9,12-13,27H,10-11,15-16H2,(H,29,31)(H2,28,30,32)
InChiKey: MCIPSMFHIWYOIN-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	cell division cycle 42	Starlite/ChEMBL	References
Homo sapiens	protein kinase N2	Starlite/ChEMBL	References
Homo sapiens	protein kinase C, epsilon	Starlite/ChEMBL	References
Homo sapiens	Rho-associated, coiled-coil containing protein kinase 2	Starlite/ChEMBL	References
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
Brugia malayi	Hr1 repeat family protein	Get druggable targets OG5_130229	All targets in OG5_130229
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_131020	All targets in OG5_131020
Brugia malayi	GTP-binding protein, identical	Get druggable targets OG5_129885	All targets in OG5_129885
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Trypanosoma congolense	cytochrome P450, putative	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	cell polarity protein	Get druggable targets OG5_129885	All targets in OG5_129885
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_130229	All targets in OG5_130229
Schistosoma japonicum	IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing	Get druggable targets OG5_131020	All targets in OG5_131020
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	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
Schistosoma japonicum	Serine/threonine-protein kinase N2, putative	Get druggable targets OG5_130229	All targets in OG5_130229
Echinococcus multilocularis	ras gtpase	Get druggable targets OG5_129885	All targets in OG5_129885
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	rho-associated protein kinase 1	Get druggable targets OG5_131020	All targets in OG5_131020
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130229	All targets in OG5_130229
Loa Loa (eye worm)	AGC/PKN protein kinase	Get druggable targets OG5_130229	All targets in OG5_130229
Brugia malayi	protein kinase C II.	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma japonicum	Serine/threonine-protein kinase N1, putative	Get druggable targets OG5_130229	All targets in OG5_130229
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus multilocularis	rho associated protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma japonicum	Cell division control protein 42 homolog precursor, putative	Get druggable targets OG5_129885	All targets in OG5_129885
Loa Loa (eye worm)	CYP4Cod1	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
Schistosoma japonicum	Rho-associated protein kinase 1, putative	Get druggable targets OG5_131020	All targets in OG5_131020
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Echinococcus multilocularis	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus multilocularis	serine:threonine protein kinase N2	Get druggable targets OG5_129314	All targets in OG5_129314
Schistosoma mansoni	cell polarity protein	Get druggable targets OG5_129885	All targets in OG5_129885
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	GTP-binding protein	Get druggable targets OG5_129885	All targets in OG5_129885
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Leishmania major	cytochrome p450-like protein	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
Schistosoma japonicum	Cdc42 homolog precursor, putative	Get druggable targets OG5_129885	All targets in OG5_129885
Echinococcus granulosus	protein kinase c epsilon type	Get druggable targets OG5_129314	All targets in OG5_129314
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	serine:threonine protein kinase N2	Get druggable targets OG5_130229	All targets in OG5_130229
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129314	All targets in OG5_129314
Onchocerca volvulus		Get druggable targets OG5_131020	All targets in OG5_131020
Leishmania braziliensis	cytochrome p450-like 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
Echinococcus multilocularis	serine:threonine protein kinase N2	Get druggable targets OG5_130229	All targets in OG5_130229
Candida albicans	one of two genes similar to S. cerevisiae CDC42 (YLR229C) rho family small monomeric GTPase	Get druggable targets OG5_129885	All targets in OG5_129885
Schistosoma japonicum	Protein kinase C epsilon type, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Echinococcus granulosus	ras gtpase	Get druggable targets OG5_129885	All targets in OG5_129885
Schistosoma japonicum	IPR000961,Protein kinase, C-terminal,domain-containing	Get druggable targets OG5_130229	All targets in OG5_130229
Leishmania mexicana	cytochrome p450-like 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
Echinococcus multilocularis	serine:threonine protein kinase N2	Get druggable targets OG5_130229	All targets in OG5_130229
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	Get druggable targets OG5_131020	All targets in OG5_131020
Schistosoma japonicum	ko:K06068 novel protein kinase C, putative	Get druggable targets OG5_129314	All targets in OG5_129314
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130229	All targets in OG5_130229
Loa Loa (eye worm)	GTP-binding protein	Get druggable targets OG5_129885	All targets in OG5_129885
Candida albicans	one of two genes similar to S. cerevisiae CDC42 (YLR229C) rho family small monomeric GTPase	Get druggable targets OG5_129885	All targets in OG5_129885

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 %
Plasmodium falciparum	ras-related protein Rab-5B	cell division cycle 42	191 aa	171 aa	23.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0107	0.1374	0.5352
Schistosoma mansoni	serine/threonine protein kinase	0.0179	0.2555	1
Brugia malayi	Fes/CIP4 homology domain containing protein	0.0086	0.1036	0.1023
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Echinococcus granulosus	protein kinase C gamma type	0.0025	0.0039	0.0097
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Brugia malayi	protein kinase C II.	0.0116	0.1518	0.1506
Echinococcus multilocularis	rho associated protein kinase	0.0176	0.2506	0.9807
Trypanosoma cruzi	ferric reductase transmembrane protein, putative	0.0298	0.4496	0.5
Schistosoma mansoni	cell polarity protein	0.0168	0.2376	0.9295
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0156	0.217	0.8484
Brugia malayi	Hr1 repeat family protein	0.0179	0.2555	0.2544
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0158	0.0566
Schistosoma mansoni	serine/threonine protein kinase	0.0116	0.1518	0.5918
Echinococcus granulosus	serine:threonine protein kinase N2	0.0179	0.2555	1
Schistosoma mansoni	serine/threonine protein kinase	0.0176	0.2506	0.9807
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Brugia malayi	GTP-binding protein	0.0168	0.2376	0.2365
Echinococcus granulosus	Protein kinase C brain isozyme	0.0032	0.0158	0.0566
Echinococcus multilocularis	protein kinase c epsilon type	0.0116	0.1518	0.5918
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Toxoplasma gondii	AGC kinase	0.0024	0.0014	0.5
Loa Loa (eye worm)	blistered cuticle protein 3	0.0636	1	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0084	0.1003	0.3892
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0116	0.1518	0.1506
Echinococcus granulosus	ras gtpase	0.0168	0.2376	0.9295
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Loa Loa (eye worm)	thyroid receptor interactor	0.0086	0.1036	0.1023
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0084	0.1003	0.9841
Brugia malayi	Protein kinase domain containing protein	0.0547	0.8548	0.8546
Echinococcus granulosus	protein kinase c iota type	0.0031	0.0133	0.0469
Brugia malayi	GTP-binding protein, identical	0.0168	0.2376	0.2365
Echinococcus granulosus	serine:threonine protein kinase N2	0.0156	0.217	0.8484
Echinococcus multilocularis	ras gtpase	0.0168	0.2376	0.9295
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0032	0.0158	0.0566
Entamoeba histolytica	hypothetical protein	0.0085	0.1019	1
Schistosoma mansoni	atypical protein kinase C	0.0031	0.0133	0.0469
Loa Loa (eye worm)	hypothetical protein	0.0337	0.5133	0.5126
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0179	0.2555	0.2544
Loa Loa (eye worm)	GTP-binding protein	0.0168	0.2376	0.2365
Echinococcus multilocularis	serine threonine protein kinase	0.0025	0.0039	0.0097
Schistosoma mansoni	cell polarity protein	0.0168	0.2376	0.9295
Treponema pallidum	hypothetical protein	0.0085	0.1019	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0031	0.0133	0.0469
Onchocerca volvulus		0.0176	0.2506	0.0019
Trypanosoma brucei	ferric reductase transmembrane protein, putative	0.0298	0.4496	1
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0179	0.2555	1
Echinococcus granulosus	rho-associated protein kinase 1	0.0176	0.2506	0.9807
Schistosoma mansoni	serine/threonine protein kinase	0.0032	0.0158	0.0566
Echinococcus granulosus	protein kinase c epsilon type	0.0116	0.1518	0.5918
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Onchocerca volvulus	Dual oxidase homolog	0.0636	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0024	0.0014	1
Leishmania major	ferric reductase, putative	0.0298	0.4496	0.5
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0547	0.8548	0.8546
Trypanosoma cruzi	ferric reductase transmembrane protein, putative	0.0298	0.4496	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14 nM	Inhibition of human ROCK2 by homogenous luciferase assay	ChEMBL.	20000469
IC50 (binding)	= 48 nM	Inhibition of human ROCK2 by IMAP assay	ChEMBL.	20000469
IC50 (binding)	= 1600 nM	Inhibition of PKN2	ChEMBL.	20000469
IC50 (binding)	> 5000 nM	Inhibition of Cdc42	ChEMBL.	20000469
IC50 (binding)	> 5000 nM	Inhibition of PKCepsilon	ChEMBL.	20000469
IC50 (ADMET)	= 5.9 uM	Inhibition of human CYP3A4 using BFC substrate by fluorescence assay	ChEMBL.	20000469
IC50 (ADMET)	= 22 uM	Inhibition of human CYP2C19 by fluorescence assay	ChEMBL.	20000469
IC50 (ADMET)	> 30 uM	Inhibition of human CYP2D6 by fluorescence assay	ChEMBL.	20000469
IC50 (ADMET)	> 30 uM	Inhibition of human CYP2C9 by fluorescence assay	ChEMBL.	20000469
IC50 (ADMET)	> 30 uM	Inhibition of human CYP1A2 by fluorescence assay	ChEMBL.	20000469
IC50 (ADMET)	> 30 uM	Inhibition of human CYP3A4 using BQ substrate by fluorescence assay	ChEMBL.	20000469
permeability (ADMET)	= 8.8 10'-6 cm/s	Permeability from basolateral to apical side in human Caco-2 cells	ChEMBL.	20000469

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: CHEMBL590810

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 1089294