Compound Detail
CHEMBL5613029
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C=CC(=O)N(Cc1ccc(C(F)(F)F)c(C#N)c1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5613029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTRAVKRZRZUTQE-YLJYHZDGSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
4.55
ALogP
4
HBA
1
HBD
79.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.75
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL6044 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.95 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unkno... | 39291659 |
| Bcl-2-related protein A1 | EC50 | = | 1800.0 | nM | 5.75 | Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation m... | 39291659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39291659 | 10.1021/acs.jmedchem.4c01288 | Bcl-2-related protein A1 | 2 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | No relevant target | 1 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine