TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.025 | Formula: C28H31ClN4O
H donors: 1 H acceptors: 3 LogP: 5.44 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc2c(c1)CCN(C2)CC[C@@H]1CC[C@H](CC1)NC(=O)c1ccnc2c1cccc2.Cl
InChi: 1S/C28H30N4O.ClH/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27;/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33);1H/t20-,24-;
InChiKey: DKPTUMKZXQOJCX-DYXJTDGYSA-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	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Serotonin/octopamine receptor family protein 7	Get druggable targets OG5_141128	All targets in OG5_141128
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_133680	All targets in OG5_133680
Schistosoma japonicum	ko:K04165 Oamb gene product from transcript, putative	Get druggable targets OG5_141128	All targets in OG5_141128
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_141128	All targets in OG5_141128
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Get druggable targets OG5_141128	All targets in OG5_141128
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133680	All targets in OG5_133680

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	dopamine receptor D3	400 aa	392 aa	19.9 %
Brugia malayi	AT19640p	5-hydroxytryptamine (serotonin) receptor 1B, G protein-coupled	390 aa	335 aa	21.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0369	1	1
Mycobacterium tuberculosis	Probable ATP synthase alpha chain AtpA	0.0086	0.1555	0.5
Schistosoma mansoni	ATP synthase alpha subunit vacuolar	0.0059	0.0756	0.0376
Trypanosoma cruzi	ATP synthase subunit beta, mitochondrial, putative	0.0059	0.0756	0.0832
Echinococcus multilocularis	vacuolar H+ ATPase v1 sector subunit A	0.0059	0.0756	0.0832
Trypanosoma brucei	ATP synthase subunit beta, mitochondrial	0.0059	0.0756	0.0832
Schistosoma mansoni	ATP synthase subunit beta vacuolar	0.0192	0.4736	0.4519
Echinococcus multilocularis	nervana 2	0.0075	0.1239	0.1944
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1239	0.0878
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0075	0.1239	0.0878
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0075	0.1239	0.0878
Entamoeba histolytica	V-type ATPase, A subunit, putative	0.0059	0.0756	0.1597
Toxoplasma gondii	vacuolar ATP synthase subunit A, putative	0.0059	0.0756	0.0832
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0075	0.1239	0.1944
Mycobacterium tuberculosis	Probable ATP synthase beta chain AtpD	0.0086	0.1555	0.5
Echinococcus granulosus	ATP synthase subunit beta mitochondrial	0.0059	0.0756	0.0832
Trypanosoma cruzi	V-type proton ATPase subunit B, putative	0.0192	0.4736	1
Trichomonas vaginalis	ATP synthase beta subunit, putative	0.0059	0.0756	0.1597
Trichomonas vaginalis	vacuolar proton ATPase, putative	0.0047	0.0395	0.0835
Schistosoma mansoni	transmemberane protein	0.0075	0.1239	0.0878
Leishmania major	ATPase beta subunit, putative	0.0059	0.0756	0.0832
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0075	0.1239	0.1944
Trichomonas vaginalis	ATP synthase, putative	0.0192	0.4736	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0075	0.1239	0.0878
Plasmodium vivax	vacuolar ATP synthase catalytic subunit A, putative	0.0059	0.0756	0.0832
Mycobacterium leprae	PROBABLE ATP SYNTHASE BETA CHAIN ATPD	0.0086	0.1555	0.5
Leishmania major	ATPase alpha subunit	0.0052	0.0545	0.0344
Schistosoma mansoni	ATP synthase beta subunit	0.0059	0.0756	0.0376
Toxoplasma gondii	ATP synthase beta subunit ATP-B	0.0059	0.0756	0.0832
Brugia malayi	ATP synthase beta chain, mitochondrial precursor, putative	0.0059	0.0756	0.0376
Echinococcus granulosus	nervana 2	0.0075	0.1239	0.1944
Echinococcus multilocularis	nervana 2	0.0075	0.1239	0.1944
Onchocerca volvulus	ATP synthase subunit alpha, mitochondrial homolog	0.0086	0.1555	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0075	0.1239	0.1944
Echinococcus multilocularis	ATP synthase subunit beta, mitochondrial	0.0059	0.0756	0.0832
Toxoplasma gondii	vacuolar ATP synthase subunit b, putative	0.0192	0.4736	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0075	0.1239	0.1944
Echinococcus multilocularis	vacuolar ATP synthase subunit b	0.0192	0.4736	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0075	0.1239	0.1944
Echinococcus granulosus	vacuolar ATP synthase subunit b	0.0192	0.4736	1
Schistosoma mansoni	hypothetical protein	0.0084	0.1502	0.1152
Plasmodium falciparum	ATP synthase subunit beta, mitochondrial	0.0059	0.0756	0.0832
Entamoeba histolytica	vacuolar proton ATPase subunit, putative	0.0047	0.0395	0.0835
Trypanosoma brucei	RNA helicase, putative	0.0084	0.1502	0.2549
Trypanosoma cruzi	Vacuolar proton pump subunit B, putative	0.0192	0.4736	1
Loa Loa (eye worm)	vacuolar H ATPase family member	0.0059	0.0756	0.0376
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0052	0.0545	0.0344
Echinococcus granulosus	vacuolar H ATPase v1 sector subunit A	0.0059	0.0756	0.0832
Schistosoma mansoni	ATP synthase alpha subunit mitochondrial	0.0086	0.1555	0.1207
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0075	0.1239	0.1944
Plasmodium vivax	vacuolar ATP synthase subunit b, putative	0.0192	0.4736	1
Trichomonas vaginalis	ATP synthase alpha subunit mitochondrial, putative	0.0192	0.4736	1
Trypanosoma brucei	V-type ATPase, A subunit, putative	0.0059	0.0756	0.0832
Trichomonas vaginalis	vacuolar proton ATPase, putative	0.0047	0.0395	0.0835
Echinococcus multilocularis	nervana 2	0.0075	0.1239	0.1944
Echinococcus granulosus	nervana 2	0.0075	0.1239	0.1944
Brugia malayi	ATP synthase alpha chain, mitochondrial precursor, putative	0.0086	0.1555	0.1207
Loa Loa (eye worm)	vacuolar ATP synthase subunit B	0.0192	0.4736	0.4519
Echinococcus granulosus	ATP synthase subunit alpha mitochondrial	0.0086	0.1555	0.2671
Loa Loa (eye worm)	hypothetical protein	0.0324	0.8667	0.8612
Trypanosoma cruzi	V-type ATPase, A subunit, putative	0.0059	0.0756	0.0832
Trypanosoma brucei	Vacuolar proton pump subunit B, putative	0.0192	0.4736	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0075	0.1239	0.0878
Plasmodium vivax	ATP synthase alpha chain, putative	0.0086	0.1555	0.2671
Brugia malayi	vacuolar ATP synthase catalytic subunit A, osteoclast isoform	0.0059	0.0756	0.0376
Leishmania major	vacuolar ATP synthase subunit b, putative	0.0192	0.4736	1
Treponema pallidum	V-type ATP synthase subunit B	0.0192	0.4736	1
Plasmodium vivax	ATP synthase subunit beta, mitochondrial, putative	0.0059	0.0756	0.0832
Leishmania major	ATPase alpha subunit	0.0052	0.0545	0.0344
Treponema pallidum	V-type ATP synthase subunit B	0.0192	0.4736	1
Mycobacterium ulcerans	F0F1 ATP synthase subunit alpha	0.0086	0.1555	1
Echinococcus multilocularis	nervana 2	0.0075	0.1239	0.1944
Leishmania major	vacuolar ATP synthase catalytic subunit A, putative	0.0059	0.0756	0.0832
Plasmodium falciparum	V-type proton ATPase catalytic subunit A	0.0059	0.0756	0.0832
Plasmodium falciparum	V-type proton ATPase subunit B	0.0192	0.4736	1
Wolbachia endosymbiont of Brugia malayi	ATP synthase F0F1 subunit alpha	0.0086	0.1555	1
Chlamydia trachomatis	V-type ATP synthase subunit B	0.0192	0.4736	1
Giardia lamblia	Vacuolar ATP synthase subunit B	0.0192	0.4736	1
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0075	0.1239	0.1944
Mycobacterium leprae	PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA	0.0086	0.1555	0.5
Plasmodium falciparum	ATP synthase F1, alpha subunit	0.0086	0.1555	0.2671
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0075	0.1239	0.1944
Leishmania major	ATPase beta subunit, putative	0.0059	0.0756	0.0832
Brugia malayi	vacuolar ATP synthase subunit B	0.0192	0.4736	0.4519
Loa Loa (eye worm)	hypothetical protein	0.0369	1	1
Trypanosoma brucei	ATP synthase F1, alpha subunit	0.0052	0.0545	0.0344
Entamoeba histolytica	vacuolar proton ATPase subunit, putative	0.0047	0.0395	0.0835
Echinococcus granulosus	nervana 2	0.0075	0.1239	0.1944
Echinococcus granulosus	nervana 2	0.0075	0.1239	0.1944
Entamoeba histolytica	V-type ATPase, B subunit, putative	0.0192	0.4736	1
Echinococcus multilocularis	ATP synthase subunit alpha, mitochondrial	0.0086	0.1555	0.2671
Loa Loa (eye worm)	hypothetical protein	0.0369	1	1
Giardia lamblia	Vacuolar ATP synthase catalytic subunit A	0.0059	0.0756	0.0832
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1239	0.0878
Trichomonas vaginalis	vacuolar proton ATPase subunit A4, putative	0.0047	0.0395	0.0835
Trypanosoma cruzi	V-type ATPase, A subunit, putative	0.0059	0.0756	0.0832

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8	Binding affinity for human Dopamine receptor D3 expressed in CHO cells	ChEMBL.	10794704
Ki (binding)	= -6	Binding affinity for human Dopamine receptor D2 expressed in CHO cells	ChEMBL.	10794704
Ki (binding)	= -5.9	Binding activity against human 5-hydroxytryptamine 1D receptor	ChEMBL.	10794704
Ki (binding)	< -5.2	Binding activity against human 5-hydroxytryptamine 1B receptor	ChEMBL.	10794704
pKb (functional)	= 6.5	Antagonistic activity against CHO cells expressing human Dopamine receptor D2	ChEMBL.	10794704
pKb (functional)	= 8.4	Antagonistic activity against CHO cells expressing human Dopamine receptor D3	ChEMBL.	10794704

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: CHEMBL2110366

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 1659860