Detailed information for compound 1738015
Basic information
Technical information
- Name: Unnamed compound
- MW: 461.577 | Formula: C29H23N3OS
-
H donors: 2
H acceptors: 1
LogP: 6.39
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1ccc(cc1)Sc1ccc2c3c1cccc3C1=NC(=O)C(=C21)NCCCc1ccccc1
- InChi: 1S/C29H23N3OS/c30-19-11-13-20(14-12-19)34-24-16-15-22-25-21(24)9-4-10-23(25)27-26(22)28(29(33)32-27)31-17-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-16H,5,8,17,30H2,(H,31,32,33)
- InChiKey: ZGHTVVBYVVYAHB-UHFFFAOYSA-N
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 | BCL2-like 1 | Starlite/ChEMBL | References |
| Homo sapiens | B-cell CLL/lymphoma 2 | Starlite/ChEMBL | References |
| Homo sapiens | myeloid cell leukemia 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus granulosus | EGFP:Bcl2 fusion protein | Get druggable targets OG5_139665 | All targets in OG5_139665 |
| Echinococcus multilocularis | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | tyrosine kinase | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.2084 | 1 | 1 |
| Brugia malayi | SH2 domain containing protein | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.2084 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine kinase | 0.2084 | 1 | 1 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Onchocerca volvulus | 0.2084 | 1 | 1 | |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.2084 | 1 | 1 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/ABL protein kinase | 0.2084 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase shark | 0.2084 | 1 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fps85D | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Brugia malayi | SRC-1 | 0.2084 | 1 | 1 |
| Echinococcus granulosus | c src tyrosine kinase | 0.2084 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2084 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Onchocerca volvulus | 0.2084 | 1 | 1 | |
| Brugia malayi | SH2 domain containing protein | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase ABL1 | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.2084 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.2084 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase ABL1 | 0.2084 | 1 | 1 |
| Brugia malayi | protein-tyrosine kinase | 0.2084 | 1 | 1 |
| Onchocerca volvulus | 0.2084 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Onchocerca volvulus | 0.2084 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase shark | 0.2084 | 1 | 1 |
| Onchocerca volvulus | 0.2084 | 1 | 1 | |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fps85D | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Abl | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.2084 | 1 | 1 |
| Onchocerca volvulus | 0.2084 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.2084 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.2084 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.2084 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.2084 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Srms | 0.2084 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 10 nM | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by biotin-Bim displacement based ELISA | ChEMBL. | 23206987 |
| IC50 (binding) | = 18 nM | Binding affinity to N-terminal 8xHis tagged cBcl-XL (unknown origin) expressed in Escherichia coli BL21 (DE3) by ELISA | ChEMBL. | 23206987 |
| IC50 (binding) | = 20 nM | Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA | ChEMBL. | 23206987 |
| Inhibition (binding) | Inhibition of Mcl-1 in human K562 cells assessed as disruption of Mcl-1/Bak complexes at 5 uM incubated for 12 hrs by co-immunoprecipitation assay | ChEMBL. | 23206987 | |
| Inhibition (binding) | Inhibition of Bcl-2 in human HL60 cells assessed as disruption of Bcl-2/Bax complexes at 5 uM incubated for 12 hrs by co-immunoprecipitation assay | ChEMBL. | 23206987 | |
| Kd (binding) | = 7.7 | Binding affinity to human Bcl-2 (unknown origin) by ITC assay | ChEMBL. | 23206987 |
| Kd (binding) | = 8 | Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay | ChEMBL. | 23206987 |
| Kd (binding) | = 0.105 uM | 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.
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: CHEMBL2312470
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.