Detailed information for compound 1662081

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.693 | Formula: C31H35N3O3S
  • H donors: 1 H acceptors: 2 LogP: 5.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1c1ccc([nH]1)CN1CCCCC[C@H]1c1ccccc1)S(=O)(=O)N(c1ccccc1)C
  • InChi: 1S/C31H35N3O3S/c1-33(26-14-8-4-9-15-26)38(35,36)27-18-20-31(37-2)28(22-27)29-19-17-25(32-29)23-34-21-11-5-10-16-30(34)24-12-6-3-7-13-24/h3-4,6-9,12-15,17-20,22,30,32H,5,10-11,16,21,23H2,1-2H3/t30-/m0/s1
  • InChiKey: WLLDCVHJRCZONV-PMERELPUSA-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 dopamine receptor D3 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D2 Starlite/ChEMBL No 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 hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0079 0.1175 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0032 0.021 0.0256
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0349 0.6675 1
Echinococcus granulosus roundabout 2 0.005 0.0584 0.0687
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0513 1 1
Echinococcus multilocularis Immunoglobulin 0.0032 0.021 0.0232
Brugia malayi Thioredoxin reductase 0.0031 0.0202 0.0183
Schistosoma mansoni microtubule-associated protein tau 0.0426 0.8229 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0042 0.042 0.0487
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0263 0.0243
Trypanosoma brucei trypanothione reductase 0.0031 0.0202 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0426 0.8229 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0071 0.1014 0.1254
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0079 0.1175 0.1503
Plasmodium falciparum glutathione reductase 0.0031 0.0202 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0032 0.021 0.0191
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Schistosoma mansoni Protein orai-1 0.0303 0.5742 0.6978
Schistosoma mansoni cell adhesion molecule 0.0042 0.042 0.051
Schistosoma mansoni vesicular amine transporter 0.0032 0.021 0.0256
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Echinococcus granulosus thioredoxin glutathione reductase 0.0031 0.0202 0.0222
Echinococcus granulosus defective proboscis extension response 0.0032 0.021 0.0232
Loa Loa (eye worm) hypothetical protein 0.0032 0.0211 0.0009
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0032 0.021 0.0232
Echinococcus multilocularis Immunoglobulin 0.0032 0.021 0.0232
Echinococcus multilocularis tumor protein p63 0.0216 0.3958 0.4797
Brugia malayi glutathione reductase 0.0031 0.0202 0.0183
Leishmania major trypanothione reductase 0.0031 0.0202 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0071 0.1014 0.1254
Loa Loa (eye worm) hypothetical protein 0.0034 0.0263 0.0062
Echinococcus multilocularis roundabout 2 0.005 0.0584 0.0687
Plasmodium vivax thioredoxin reductase, putative 0.0031 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.039
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Schistosoma mansoni nephrin 0.004 0.0374 0.0455
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0584 0.0566
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Schistosoma mansoni Protein orai-1 0.0303 0.5742 0.6978
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0079 0.1175 0.1503
Echinococcus granulosus microtubule associated protein 2 0.0426 0.8229 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Echinococcus granulosus tumor protein p63 0.0216 0.3958 0.4797
Echinococcus multilocularis thioredoxin glutathione reductase 0.0031 0.0202 0.0222
Plasmodium vivax glutathione reductase, putative 0.0031 0.0202 0.5
Echinococcus multilocularis neuroglian 0.004 0.0374 0.0432
Echinococcus granulosus Immunoglobulin 0.0032 0.021 0.0232
Loa Loa (eye worm) hypothetical protein 0.0042 0.042 0.0222
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0078 0.1148 0.1375
Schistosoma mansoni hypothetical protein 0.0078 0.1148 0.1396
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Brugia malayi hypothetical protein 0.0032 0.021 0.0191
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.0389
Onchocerca volvulus Tyrosine kinase homolog 0.0479 0.9313 1
Echinococcus granulosus twitchin 0.004 0.0374 0.0432
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0071 0.1014 0.1254
Mycobacterium tuberculosis Probable dehydrogenase 0.0071 0.1014 0.1254
Schistosoma mansoni transcription factor LCR-F1 0.0022 0.002 0.0024
Loa Loa (eye worm) hypothetical protein 0.0303 0.5742 0.5655
Mycobacterium ulcerans epoxide hydrolase EphA 0.0349 0.6675 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0079 0.1175 0.1503
Schistosoma mansoni cellular tumor antigen P53 0.0032 0.0211 0.0256
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0584 0.039
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.0389
Echinococcus granulosus calcium release activated calcium channel 0.0303 0.5742 0.6971
Brugia malayi Fibronectin type III domain containing protein 0.0032 0.021 0.0191
Echinococcus multilocularis thyroid hormone receptor alpha 0.0084 0.1275 0.1529
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0071 0.1014 0.1254
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Plasmodium falciparum thioredoxin reductase 0.0031 0.0202 0.5
Toxoplasma gondii thioredoxin reductase 0.0031 0.0202 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0032 0.021 0.0256
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Schistosoma mansoni thyroid hormone receptor 0.0084 0.1275 0.155
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0078 0.1148 0.1375
Mycobacterium tuberculosis Probable reductase 0.0071 0.1014 0.1254
Schistosoma mansoni hypothetical protein 0.0034 0.0263 0.032
Schistosoma mansoni thyroid hormone receptor 0.0084 0.1275 0.155
Brugia malayi hypothetical protein 0.0303 0.5742 0.5734
Echinococcus multilocularis calcium release activated calcium channel 0.0303 0.5742 0.6971
Schistosoma mansoni hypothetical protein 0.0022 0.002 0.0024
Onchocerca volvulus 0.0468 0.909 0.9756
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0584 0.0566
Echinococcus granulosus neuroglian 0.004 0.0374 0.0432

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.8 Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells ChEMBL. No reference
Ki (binding) = -5.8 Ability to displace [125I]-sulpiride from human Dopamine receptor D2, expressed in CHO cells ChEMBL. No reference

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

No literature references available for this target.

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