TDR Targets

Basic information

Technical information

TDR Targets ID: 60364
Name: 6-chloro-5-iodo-N-pyridin-3-yl-2,3-dihydroind ole-1-carboxamide
MW: 399.614 | Formula: C14H11ClIN3O
H donors: 1 H acceptors: 2 LogP: 2.91 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCc2c1cc(Cl)c(c2)I)Nc1cccnc1
InChi: 1S/C14H11ClIN3O/c15-11-7-13-9(6-12(11)16)3-5-19(13)14(20)18-10-2-1-4-17-8-10/h1-2,4,6-8H,3,5H2,(H,18,20)
InChiKey: JQICQYRHIKFUGD-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

6-chloro-5-iodo-N-(3-pyridyl)indoline-1-carboxamide
6-chloro-5-iodo-N-(3-pyridyl)-1-indolinecarboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Serotonin receptor	Get druggable targets OG5_135430	All targets in OG5_135430

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
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Entamoeba histolytica	protein kinase, putative	0.0044	0	0.5
Echinococcus multilocularis	solute carrier family 5	0.0592	1	1
Echinococcus granulosus	high affinity choline transporter 1	0.0151	0.1949	0.1949
Loa Loa (eye worm)	hypothetical protein	0.0318	0.5001	0.8606
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0091	0.085	0.085
Echinococcus multilocularis	serine threonine protein kinase	0.0138	0.1713	0.1713
Schistosoma mansoni	inositol transporter	0.0592	1	1
Echinococcus granulosus	protein kinase c epsilon type	0.0079	0.0625	0.0625
Brugia malayi	Protein kinase c protein 2	0.0126	0.1493	0.1576
Schistosoma mansoni	peroxidasin	0.0054	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0349	0.5574	0.9592
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0044	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Schistosoma mansoni	high-affinity choline transporter	0.0151	0.1949	0.1949
Onchocerca volvulus		0.0151	0.1949	0.3669
Brugia malayi	Blistered cuticle protein 3	0.0054	0.018	0.019
Echinococcus multilocularis	peroxidasin	0.0054	0.018	0.018
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0044	0	0.5
Echinococcus granulosus	sodium:glucose cotransporter 2	0.0592	1	1
Loa Loa (eye worm)	hypothetical protein	0.0362	0.5811	1
Echinococcus granulosus	Protein kinase C brain isozyme	0.0169	0.2286	0.2286
Brugia malayi	Serotonin receptor	0.0563	0.9474	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0079	0.0625	0.0625
Entamoeba histolytica	protein kinase, putative	0.0044	0	0.5
Echinococcus granulosus	RNA directed DNA polymerase	0.0091	0.085	0.085
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0254	0.3822	0.6577
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Brugia malayi	Sodium:solute symporter family protein	0.0151	0.1949	0.2057
Brugia malayi	Animal haem peroxidase family protein	0.0054	0.018	0.019
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Echinococcus granulosus	peroxidasin	0.0054	0.018	0.018
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0169	0.2286	0.2286
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1949	0.3353
Echinococcus multilocularis	protein kinase c iota type	0.0076	0.0573	0.0573
Echinococcus multilocularis	high affinity choline transporter 1	0.0151	0.1949	0.1949
Brugia malayi	Animal haem peroxidase family protein	0.0054	0.018	0.019
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Brugia malayi	Peroxidasin	0.0054	0.018	0.019
Loa Loa (eye worm)	blistered cuticle protein 3	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0318	0.5001	0.8606
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Echinococcus multilocularis	RNA directed DNA polymerase	0.0091	0.085	0.085
Brugia malayi	hypothetical protein	0.0054	0.018	0.019
Entamoeba histolytica	protein kinase, putative	0.0044	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Echinococcus multilocularis	sodium:myo inositol cotransporter	0.0592	1	1
Echinococcus multilocularis	sodium coupled monocarboxylate transporter 1	0.0151	0.1949	0.1949
Toxoplasma gondii	transporter, solute:sodium symporter (SSS) family protein	0.0151	0.1949	1
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Echinococcus multilocularis	sodium:glucose cotransporter 2	0.0592	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Schistosoma mansoni	serine/threonine protein kinase	0.0169	0.2286	0.2286
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Echinococcus granulosus	sodium:myo inositol cotransporter	0.0592	1	1
Echinococcus granulosus	protein kinase c iota type	0.0076	0.0573	0.0573
Brugia malayi	Animal haem peroxidase family protein	0.0054	0.018	0.019
Schistosoma mansoni	sodium/solute symporter	0.0151	0.1949	0.1949
Schistosoma mansoni	inositol transporter	0.0592	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0079	0.0625	0.0625
Schistosoma mansoni	serine/threonine protein kinase	0.0169	0.2286	0.2286
Onchocerca volvulus		0.0318	0.5001	1
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0095	0.0921	0.1584
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0079	0.0625	0.1076
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0054	0.018	0.019
Loa Loa (eye worm)	hypothetical protein	0.0091	0.085	0.1463
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1949	0.3353
Brugia malayi	GH02984p	0.0151	0.1949	0.2057
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Brugia malayi	protein kinase C II.	0.0079	0.0625	0.066
Loa Loa (eye worm)	animal heme peroxidase	0.0054	0.018	0.0309
Schistosoma mansoni	peroxidasin	0.0054	0.018	0.018
Brugia malayi	follicle stimulating hormone receptor	0.0254	0.3822	0.4034
Echinococcus granulosus	solute carrier family 5	0.0592	1	1
Loa Loa (eye worm)	hypothetical protein	0.0318	0.5001	0.8606
Brugia malayi	Animal haem peroxidase family protein	0.0054	0.018	0.019
Loa Loa (eye worm)	animal heme peroxidase	0.0054	0.018	0.0309
Loa Loa (eye worm)	animal heme peroxidase	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	animal heme peroxidase	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1423	0.2449
Echinococcus granulosus	protein kinase C gamma type	0.0138	0.1713	0.1713
Schistosoma mansoni	atypical protein kinase C	0.0076	0.0573	0.0573
Trichomonas vaginalis	AGC family protein kinase	0.0044	0	0.5
Echinococcus granulosus	sodium coupled monocarboxylate transporter 1	0.0151	0.1949	0.1949
Loa Loa (eye worm)	hypothetical protein	0.0054	0.018	0.0309

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.5	Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine as radioligand	ChEMBL.	9572885
Ki (binding)	= -7	Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin as radioligand	ChEMBL.	9572885
Ki (binding)	= 3.2 nM	Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting	ChEMBL.	20570529
Ki (binding)	= 100 nM	Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting	ChEMBL.	20570529
Log Ki (binding)	= 7	Binding affinity towards human 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells using [3H]-ketanserin as radioligand	ChEMBL.	9572885
Log Ki (binding)	= 8.5	Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]-mesulergine as radioligand	ChEMBL.	9572885
Selectivity (binding)	= 35	Selectivity is the ratio of binding affinity against human 5-HT2C receptor to 5-HT2A receptor expressed in HEK 293 cells	ChEMBL.	9572885

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: CHEMBL43929
PubChem: 10739725

Bibliographic References

2 literature references were 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 60364