Compound Detail
CHEMBL2089293
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O=C(NS(=O)(=O)CC12CC3CCC(CC(C3)C1)C2)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2089293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHAMXIFEENDEFB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
632.3
MW (Da)
7.00
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer CHEMBL3885516 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Bcl-xL/BAK CHEMBL3137283 | EC50 | 6.66 | 6.66 | 220.0 | 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 | = | 120.0 | nM | 6.92 | Inhibition of Bcl2-BAK interaction after 1 hr by surface plasmon resonance assay | 24900514 |
| Bcl-xL/BAK | EC50 | = | 220.0 | nM | 6.66 | 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