TDR Targets

Basic information

Technical information

TDR Targets ID: 160002
Name: 3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-aze pino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl )pyrrole-2,5-dione
MW: 438.521 | Formula: C27H26N4O2
H donors: 2 H acceptors: 2 LogP: 2.76 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: NCC1CCCc2n(C1)c1ccccc1c2C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
InChi: 1S/C27H26N4O2/c1-30-15-19(17-8-2-4-10-20(17)30)24-25(27(33)29-26(24)32)23-18-9-3-5-11-21(18)31-14-16(13-28)7-6-12-22(23)31/h2-5,8-11,15-16H,6-7,12-14,28H2,1H3,(H,29,32,33)
InChiKey: GTZDQDMUHJQKAS-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

3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methyl-3-indolyl)pyrrole-2,5-dione
3-[7-(aminomethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-11-yl]-4-(1-methylindol-3-yl)-3-pyrroline-2,5-quinone
Bisindolylmaleimide deriv. 9g

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Protein kinase C, PKC; classical	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Protein kinase c protein 2	Protein kinase C, PKC; classical	697 aa	660 aa	60.3 %
Onchocerca volvulus		Protein kinase C, PKC; classical	697 aa	665 aa	60.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	protein kinase, putative	0.0013	0.2412	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0023	0.9674	0.5
Echinococcus granulosus	protein kinase c iota type	0.0022	0.8695	0.8695
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Echinococcus granulosus	unc 13 munc13	0.0011	0.1113	0.1113
Schistosoma mansoni	cytochrome P450	0.0023	0.9674	0.9674
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0023	0.9674	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0023	0.9674	0.5
Schistosoma mansoni	hypothetical protein	0.0023	0.9674	0.9674
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0023	0.9674	0.5
Brugia malayi	Cytochrome P450 family protein	0.0023	0.9674	0.9674
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0013	0.2412	0.2412
Echinococcus granulosus	NDR protein kinase	0.0013	0.2412	0.2412
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0023	0.9674	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Leishmania major	cytochrome p450-like protein	0.0023	0.9674	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0023	0.9674	0.5
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0013	0.2412	0.2412
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0023	0.9674	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0023	0.9674	0.9674
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0013	0.2412	0.2412
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0023	0.9674	0.5
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0024	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0013	0.2412	0.2412
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0023	0.9674	0.5
Schistosoma mansoni	atypical protein kinase C	0.0022	0.8695	0.8695
Onchocerca volvulus		0.0011	0.1113	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0023	0.9674	0.5
Echinococcus multilocularis	unc 13 (munc13)	0.0011	0.1113	0.1113
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0023	0.9674	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0024	1	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0013	0.2412	0.2412
Entamoeba histolytica	protein kinase, putative	0.0013	0.2412	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0013	0.2412	0.2412
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Schistosoma mansoni	serine/threonine protein kinase	0.0024	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.1113	0.1113
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0023	0.9674	0.5
Brugia malayi	Protein kinase domain containing protein	0.0013	0.2412	0.2412
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0023	0.9674	0.5
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0013	0.2412	0.2412
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0023	0.9674	0.5
Brugia malayi	Protein kinase c protein 2	0.0011	0.1305	0.1305
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0013	0.2412	0.2412
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0023	0.9674	0.5
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0023	0.9674	1
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0023	0.9674	0.5
Brugia malayi	Hr1 repeat family protein	0.0013	0.2412	0.2412
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0023	0.9674	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0023	0.9674	0.5
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0011	0.1113	0.1113
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0023	0.9674	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0013	0.2412	0.2412
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0013	0.2412	0.2412
Brugia malayi	Protein kinase domain containing protein	0.0013	0.2412	0.2412
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0013	0.2412	0.2412
Echinococcus granulosus	Protein kinase C brain isozyme	0.0024	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0023	0.9674	0.5
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0013	0.2412	0.2412
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.9674	0.9674
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0023	0.9674	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.9674	0.9674
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0023	0.9674	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0023	0.9674	0.5
Brugia malayi	Cytochrome P450 family protein	0.0023	0.9674	0.9674
Brugia malayi	cytochrome P450	0.0023	0.9674	0.9674
Schistosoma mansoni	serine/threonine protein kinase	0.0024	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0024	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.9674	0.5
Leishmania major	cytochrome p450-like protein	0.0023	0.9674	0.5
Mycobacterium leprae	putative cytochrome p450	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0023	0.9674	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0023	0.9674	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.2412	0.2412
Schistosoma mansoni	unc-13 (munc13)	0.0011	0.1113	0.1113
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0023	0.9674	0.5
Brugia malayi	Cytochrome P450 family protein	0.0023	0.9674	0.9674
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0023	0.9674	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.2412	0.2412
Trypanosoma cruzi	cytochrome P450, putative	0.0023	0.9674	0.5
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0013	0.2412	0.2412
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0023	0.9674	0.5
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0011	0.1113	0.1113
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0023	0.9674	0.5
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0013	0.2412	0.2412
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0023	0.9674	0.5
Echinococcus multilocularis	serine threonine protein kinase	0.0015	0.3717	0.3717
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0023	0.9674	1
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0023	0.9674	0.5
Schistosoma mansoni	serine/threonine kinase	0.0013	0.2412	0.2412
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0013	0.2412	0.2412
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0023	0.9674	0.5
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0023	0.9674	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.2412	0.2412
Echinococcus multilocularis	protein kinase c epsilon type	0.0024	1	1
Leishmania major	cytochrome p450-like protein	0.0023	0.9674	0.5
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0013	0.2412	0.2412
Loa Loa (eye worm)	CYP4Cod1	0.0023	0.9674	0.9674
Entamoeba histolytica	protein kinase, putative	0.0013	0.2412	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0023	0.9674	1
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0013	0.2412	0.2412
Brugia malayi	Protein kinase domain containing protein	0.0013	0.2412	0.2412
Entamoeba histolytica	protein kinase, putative	0.0013	0.2412	0.5
Schistosoma mansoni	protein kinase C	0.0011	0.1113	0.1113
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0023	0.9674	0.5
Brugia malayi	Cytochrome P450 family protein	0.0023	0.9674	0.9674
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.2412	0.2412
Echinococcus multilocularis		0.0023	0.9674	0.9674
Echinococcus multilocularis	protein kinase c iota type	0.0022	0.8695	0.8695
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0023	0.9674	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0015	0.3717	0.3717
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.9674	0.9674
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.2412	0.2412
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0023	0.9674	0.5
Loa Loa (eye worm)	cytochrome P450	0.0023	0.9674	0.9674
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0023	0.9674	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0013	0.2412	1
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0023	0.9674	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0024	1	1
Schistosoma mansoni	unc-13 (munc13)	0.0011	0.1113	0.1113
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0013	0.2412	0.2412
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0023	0.9674	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0023	0.9674	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 400 nM	Inhibition of protein kinase C was evaluated as Inhibitory concentration	ChEMBL.	8421286
IC50 (binding)	= 400 nM	Inhibition of protein kinase C was evaluated as Inhibitory concentration	ChEMBL.	8421286
IC50 (binding)	= 12.8 uM	Inhibition of protein kinase A was evaluated as Inhibitory concentration	ChEMBL.	8421286

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

PubChem: 5327743

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 160002