Detailed information for compound 1738689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.573 | Formula: C27H26N2O2S
  • H donors: 1 H acceptors: 1 LogP: 7.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCNC1=C2C(=NC1=O)c1c3c2ccc(c3ccc1)Sc1ccc(cc1)OC
  • InChi: 1S/C27H26N2O2S/c1-3-4-5-6-16-28-26-24-20-14-15-22(32-18-12-10-17(31-2)11-13-18)19-8-7-9-21(23(19)20)25(24)29-27(26)30/h7-15H,3-6,16H2,1-2H3,(H,28,29,30)
  • InChiKey: KAVJRUFVDNKWQL-UHFFFAOYSA-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 myeloid cell leukemia 1 Starlite/ChEMBL References
Homo sapiens BCL2-like 1 Starlite/ChEMBL References
Homo sapiens B-cell CLL/lymphoma 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
Echinococcus granulosus EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
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
Leishmania major delta-12 fatty acid desaturase 0.0191 0.0317 0.1134
Schistosoma mansoni fatty acid desaturase 0.0191 0.0317 0.0317
Trypanosoma cruzi fatty acid desaturase, putative 0.0191 0.0317 0.1134
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0191 0.0317 0.7916
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Loa Loa (eye worm) acyl-CoA desaturase 0.1213 0.2402 0.2402
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0167 0.0266 0.0266
Trypanosoma brucei fatty acid desaturase, putative 0.1404 0.2792 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0191 0.0317 0.0317
Loa Loa (eye worm) apoptosis regulator protein 0.0167 0.0266 0.0266
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0191 0.0317 0.1134
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0016 0.0016
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0191 0.0317 0.0317
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0191 0.0317 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0191 0.0317 0.1134
Leishmania major delta-4 fatty acid desaturase 0.0191 0.0317 0.1134
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.002 0.002
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0191 0.0317 0.1134
Schistosoma mansoni hypothetical protein 0.4935 1 1
Loa Loa (eye worm) fatty acid desaturase 0.0191 0.0317 0.0317
Schistosoma mansoni hypothetical protein 0.0167 0.0266 0.0266
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0191 0.0317 0.7916
Leishmania major delta-5 fatty acid desaturase 0.0191 0.0317 0.1134
Onchocerca volvulus 0.1404 0.2792 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0191 0.0317 0.1134
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0935 0.1835 0.1835
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0191 0.0317 0.1134
Mycobacterium leprae Probable lipase LipE 0.0036 0 0.5
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0167 0.0266 0.0266
Leishmania major fatty acid desaturase, putative 0.0191 0.0317 0.1134
Schistosoma mansoni hypothetical protein 0.0167 0.0266 0.0266
Brugia malayi Delta5 fatty acid desaturase 0.0191 0.0317 0.0317
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0191 0.0317 0.0317
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.002 0.002
Loa Loa (eye worm) FAT-3 protein 0.0191 0.0317 0.0317
Leishmania major fatty acid desaturase, putative 0.0191 0.0317 0.1134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.002 0.002
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0044 0.0016 0.0016
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.1213 0.2402 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1213 0.2402 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0191 0.0317 0.7916
Mycobacterium leprae conserved hypothetical protein 0.0036 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0191 0.0317 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.002 0.002
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0167 0.0266 0.0266
Trypanosoma cruzi fatty acid desaturase, putative 0.1213 0.2402 0.8601
Loa Loa (eye worm) fatty acid desaturase 0.0191 0.0317 0.0317
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0191 0.0317 0.1134
Brugia malayi acyl-CoA desaturase 0.1213 0.2402 0.2402
Trypanosoma cruzi fatty acid desaturase, putative 0.1404 0.2792 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0167 0.0266 0.0266
Leishmania major fatty-acid desaturase, putative 0.1404 0.2792 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0191 0.0317 0.1134
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.4935 1 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0191 0.0317 1
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.4935 1 1
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.4935 1 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0044 0.0016 0.0016
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0191 0.0317 0.0317
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0191 0.0317 0.0317
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0191 0.0317 0.1134
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.002 0.002
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0191 0.0317 0.1134
Schistosoma mansoni apoptosis regulator bax 0.0167 0.0266 0.0266
Mycobacterium ulcerans hypothetical protein 0.0191 0.0317 1
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0044 0.0016 0.0016
Leishmania major delta-6 fatty acid desaturase 0.0191 0.0317 0.1134
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0191 0.0317 1
Entamoeba histolytica protein kinase, putative 0.0044 0.0016 0.5
Schistosoma mansoni hypothetical protein 0.4935 1 1
Brugia malayi Fatty acid desaturase family protein 0.0191 0.0317 0.0317
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0191 0.0317 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0044 0.0016 0.0016
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0935 0.1835 0.1835
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.002 0.002
Trichomonas vaginalis esterase, putative 0.0036 0 0.5
Onchocerca volvulus 0.0191 0.0317 0.1134
Onchocerca volvulus 0.1404 0.2792 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.002 0.002
Trypanosoma cruzi fatty acid desaturase, putative 0.0191 0.0317 0.1134
Entamoeba histolytica protein kinase, putative 0.0044 0.0016 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.0266 0.0266
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.04 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0191 0.0317 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0266 0.0266
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0191 0.0317 0.1134
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0191 0.0317 0.1134
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0191 0.0317 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.002 0.002
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Brugia malayi Fatty acid desaturase family protein 0.0191 0.0317 0.0317
Trypanosoma cruzi fatty acid desaturase, putative 0.1213 0.2402 0.8601
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0191 0.0317 0.1134
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0191 0.0317 0.0317
Leishmania major stearic acid desaturase, putative 0.1404 0.2792 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 78 nM Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA ChEMBL. 23206987
IC50 (binding) = 181 nM Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA ChEMBL. 23206987
IC50 (binding) = 206 nM Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA ChEMBL. 23206987
Kd (binding) = 6.69 Binding affinity to human Bcl-2 (unknown origin) by ITC assay ChEMBL. 23206987
Kd (binding) = 7.11 Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay ChEMBL. 23206987

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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