Detailed information for compound 151747

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.062 | Formula: C33H30ClN3O4
  • H donors: 1 H acceptors: 2 LogP: 5.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1ccccc1C(=O)Nc1ccc(c(c1)Cl)C(=O)N1C[C@H]2COCCN2Cc2c1cccc2
  • InChi: 1S/C33H30ClN3O4/c1-40-26-13-10-22(11-14-26)27-7-3-4-8-28(27)32(38)35-24-12-15-29(30(34)18-24)33(39)37-20-25-21-41-17-16-36(25)19-23-6-2-5-9-31(23)37/h2-15,18,25H,16-17,19-21H2,1H3,(H,35,38)/t25-/m0/s1
  • InChiKey: VXGKJYAPPREUNL-VWLOTQADSA-N  


Substructure search Similarity search

Network

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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 arginine vasopressin receptor 2 Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi serine/threonine-protein kinase plk-2 0.0311 0.3391 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0066 0.0228 0.0189
Loa Loa (eye worm) thioredoxin reductase 0.0191 0.1844 0.5385
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0066 0.0228 0.5
Schistosoma mansoni hypothetical protein 0.0185 0.1764 0.201
Brugia malayi glutaminase DH11.1 0.0299 0.3232 0.9532
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0066 0.0228 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0311 0.3391 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0437 0.5013 0.8837
Loa Loa (eye worm) glutaminase 0.0299 0.3232 0.9526
Trichomonas vaginalis CAMK family protein kinase 0.0154 0.136 0.3582
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0485 0.5643 1
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Plasmodium falciparum kinesin-5 0.0107 0.0751 0.3239
Brugia malayi Kinesin motor domain containing protein 0.0107 0.0751 0.2216
Schistosoma mansoni kinesin eg-5 0.0107 0.0751 0.083
Schistosoma mansoni hypothetical protein 0.0185 0.1764 0.201
Plasmodium falciparum glutathione reductase 0.0191 0.1844 1
Giardia lamblia Kinesin-5 0.0107 0.0751 0.1656
Brugia malayi Thioredoxin reductase 0.0191 0.1844 0.5439
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0066 0.0228 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0311 0.3391 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0437 0.5013 0.8837
Toxoplasma gondii thioredoxin reductase 0.0191 0.1844 1
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Schistosoma mansoni kinase 0.0158 0.1413 0.1601
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0236 0.2422 0.4053
Echinococcus multilocularis kinesin family 1 0.0823 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0192 0.1851 0.1818
Plasmodium vivax thioredoxin reductase, putative 0.0191 0.1844 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0107 0.0751 0.2124
Giardia lamblia Kinase, PLK 0.0311 0.3391 1
Loa Loa (eye worm) glutathione reductase 0.0191 0.1844 0.5385
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0311 0.3391 0.3364
Trypanosoma cruzi polo-like protein kinase, putative 0.0311 0.3391 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0066 0.0228 0.0219
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0192 0.1851 0.1818
Leishmania major trypanothione reductase 0.0191 0.1844 0.5111
Trypanosoma cruzi polo-like protein kinase, putative 0.0311 0.3391 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0437 0.5013 0.8837
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Plasmodium falciparum thioredoxin reductase 0.0191 0.1844 1
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Trypanosoma brucei polo-like protein kinase 0.0311 0.3391 1
Mycobacterium tuberculosis Probable reductase 0.0437 0.5013 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0191 0.1844 0.5111
Trichomonas vaginalis glutaminase, putative 0.0299 0.3232 0.9498
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0066 0.0228 0.0671
Echinococcus multilocularis geminin 0.0185 0.1764 0.1731
Plasmodium vivax glutathione reductase, putative 0.0191 0.1844 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0437 0.5013 0.8837
Echinococcus granulosus geminin 0.0185 0.1764 0.1731
Schistosoma mansoni hypothetical protein 0.0716 0.8619 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0107 0.0751 0.3239
Mycobacterium tuberculosis Probable oxidoreductase 0.0485 0.5643 1
Treponema pallidum NADH oxidase 0.0066 0.0228 0.5
Brugia malayi glutathione reductase 0.0191 0.1844 0.5439
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0437 0.5013 0.8837
Entamoeba histolytica serine/threonine protein kinase, putative 0.0311 0.3391 1
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.3391 0.3906
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0311 0.3391 0.3364
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0191 0.1844 0.2985
Mycobacterium ulcerans glutaminase 0.0299 0.3232 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0485 0.5643 1
Plasmodium vivax kinesin-5 0.0107 0.0751 0.3239
Schistosoma mansoni glutaminase 0.0299 0.3232 0.3721
Trichomonas vaginalis CAMK family protein kinase 0.0154 0.136 0.3582
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0066 0.0228 0.0189
Trichomonas vaginalis CAMK family protein kinase 0.0311 0.3391 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0485 0.5643 1
Loa Loa (eye worm) glutaminase 2 0.0299 0.3232 0.9526
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0311 0.3391 1
Trypanosoma brucei trypanothione reductase 0.0191 0.1844 0.5111
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0039 0.0116

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V1a receptor ChEMBL. 15125926
Ki (binding) 0 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V1a receptor ChEMBL. 15125926
Ki (binding) = 2.8 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V2 receptor ChEMBL. 15125926
Ki (binding) = 2.8 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V2 receptor ChEMBL. 15125926
Ki (functional) = 0.003 uM Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor ChEMBL. 15125926
Ki (functional) = 0.003 uM Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor ChEMBL. 15125926
Ki (binding) = 1.9 uM Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor ChEMBL. 15125926
Ki (binding) = 1.9 uM Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor ChEMBL. 15125926

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

Bibliographic References

1 literature reference was collected for this gene.

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