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

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine receptor D2 Starlite/ChEMBL No references
Homo sapiens dopamine receptor D3 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
Schistosoma mansoni nephrin 0.004 0.0374 0.0455
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0071 0.1014 0.1254
Schistosoma mansoni vesicular amine transporter 0.0032 0.021 0.0256
Schistosoma mansoni thyroid hormone receptor 0.0084 0.1275 0.155
Brugia malayi hypothetical protein 0.0303 0.5742 0.5734
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0071 0.1014 0.1254
Plasmodium falciparum glutathione reductase 0.0031 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0303 0.5742 0.5655
Echinococcus multilocularis Immunoglobulin 0.0032 0.021 0.0232
Echinococcus granulosus twitchin 0.004 0.0374 0.0432
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0032 0.021 0.0256
Schistosoma mansoni cellular tumor antigen P53 0.0032 0.0211 0.0256
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 defective proboscis extension response 0.0032 0.021 0.0232
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0079 0.1175 0.1503
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0584 0.0566
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0071 0.1014 0.1254
Mycobacterium tuberculosis Probable reductase 0.0071 0.1014 0.1254
Plasmodium vivax thioredoxin reductase, putative 0.0031 0.0202 0.5
Plasmodium vivax glutathione reductase, putative 0.0031 0.0202 0.5
Echinococcus granulosus tumor protein p63 0.0216 0.3958 0.4797
Echinococcus granulosus microtubule associated protein 2 0.0426 0.8229 1
Trypanosoma brucei trypanothione reductase 0.0031 0.0202 0.5
Schistosoma mansoni cell adhesion molecule 0.0042 0.042 0.051
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0071 0.1014 0.1254
Echinococcus granulosus Immunoglobulin 0.0032 0.021 0.0232
Schistosoma mansoni hypothetical protein 0.0078 0.1148 0.1396
Loa Loa (eye worm) hypothetical protein 0.0034 0.0263 0.0062
Trypanosoma cruzi trypanothione reductase, putative 0.0031 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.0389
Brugia malayi Fibronectin type III 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
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0079 0.1175 0.1503
Echinococcus granulosus roundabout 2 0.005 0.0584 0.0687
Onchocerca volvulus 0.0468 0.909 0.9756
Brugia malayi Immunoglobulin I-set domain containing protein 0.0032 0.021 0.0191
Echinococcus multilocularis Immunoglobulin 0.0032 0.021 0.0232
Loa Loa (eye worm) hypothetical protein 0.0032 0.0211 0.0009
Echinococcus multilocularis thyroid hormone receptor alpha 0.0084 0.1275 0.1529
Schistosoma mansoni thyroid hormone receptor 0.0084 0.1275 0.155
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008
Mycobacterium tuberculosis Probable oxidoreductase 0.0079 0.1175 0.1503
Echinococcus multilocularis neuroglian 0.004 0.0374 0.0432
Echinococcus multilocularis tumor protein p63 0.0216 0.3958 0.4797
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0078 0.1148 0.1375
Mycobacterium ulcerans epoxide hydrolase EphA 0.0349 0.6675 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.042 0.0222
Schistosoma mansoni hypothetical protein 0.0022 0.002 0.0024
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0071 0.1014 0.1254
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.0389
Toxoplasma gondii thioredoxin reductase 0.0031 0.0202 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0032 0.021 0.0232
Plasmodium falciparum thioredoxin reductase 0.0031 0.0202 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0031 0.0202 0.0222
Schistosoma mansoni hypothetical protein 0.0034 0.0263 0.032
Leishmania major trypanothione reductase 0.0031 0.0202 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0513 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0031 0.0202 0.0222
Echinococcus granulosus calcium release activated calcium channel 0.0303 0.5742 0.6971
Loa Loa (eye worm) hypothetical protein 0.005 0.0584 0.039
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0032 0.021 0.0256
Echinococcus multilocularis calcium release activated calcium channel 0.0303 0.5742 0.6971
Echinococcus granulosus neuroglian 0.004 0.0374 0.0432
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0263 0.0243
Echinococcus multilocularis microtubule associated protein 2 0.0426 0.8229 1
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0479 0.9313 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0079 0.1175 1
Schistosoma mansoni microtubule-associated protein tau 0.0426 0.8229 1
Echinococcus multilocularis roundabout 2 0.005 0.0584 0.0687
Brugia malayi glutathione reductase 0.0031 0.0202 0.0183
Brugia malayi Thioredoxin reductase 0.0031 0.0202 0.0183
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0584 0.039
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0349 0.6675 1
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0042 0.042 0.0487
Schistosoma mansoni transcription factor LCR-F1 0.0022 0.002 0.0024
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0078 0.1148 0.1375
Brugia malayi hypothetical protein 0.0032 0.021 0.0191
Entamoeba histolytica hypothetical protein 0.0022 0.002 0.5
Schistosoma mansoni Protein orai-1 0.0303 0.5742 0.6978
Loa Loa (eye worm) hypothetical protein 0.0032 0.021 0.0008

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.