Compound Detail
CHEMBL2326746
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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2326746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZURNBNBFNSFMLM-UUWRZZSWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
946.6
MW (Da)
8.58
ALogP
11
HBA
2
HBD
127.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Kd 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Kd | = | 3.0 | nM | 8.52 | Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis | 24900652 |
| Apoptosis regulator Bcl-2 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for ... | 24900652 |
| Bcl-2-like protein 1 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of Bcl-xL/BAK (unknown origin) interaction | 24900652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900652 | 10.1021/ml300321d | Apoptosis regulator Bcl-2 | 2 |
| 24900652 | 10.1021/ml300321d | No relevant target | 1 |
| 24900652 | 10.1021/ml300321d | Toledo | 1 |
| 24900652 | 10.1021/ml300321d | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine