Compound Detail
CHEMBL2089288
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CC1(C)[C@]2(C)CC[C@@H](CS(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)[C@@]1(C)C2
Basic Information
| ChEMBL ID | CHEMBL2089288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAIFIQIAZOILGN-BXQIBZSOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
634.3
MW (Da)
7.24
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer CHEMBL3885516 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
| Bcl-xL/BAK CHEMBL3137283 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer | EC50 | = | 420.0 | nM | 6.38 | Inhibition of Bcl2-BAK interaction after 1 hr by surface plasmon resonance assay | 24900514 |
| Bcl-xL/BAK | EC50 | = | 580.0 | nM | 6.24 | Inhibition of Bcl-XL-BAK interaction | 24900514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900514 | 10.1021/ml300095a | Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer | 1 |
| 24900514 | 10.1021/ml300095a | Bcl-xL/BAK | 1 |
| 24900514 | 10.1021/ml300095a | MCL1-BAK1 complex | 1 |
Data from ChEMBL 36 via Core Engine