Compound Detail
CHEMBL5613766
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C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(C(F)(F)F)c(C#N)c1
Basic Information
| ChEMBL ID | CHEMBL5613766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUNQZBSJKCTTNE-RRMPHLOHSA-N |
2
Targets
3
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
5.12
ALogP
4
HBA
1
HBD
79.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.43
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL6044 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| SU-DHL-1 CHEMBL2366200 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 91.8 | mL.min-1.kg-1 | Mus musculus |
| F | 29.0 | % | Mus musculus |
| T1/2 | 1.85 | hr | - |
| T1/2 | 2.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unkno... | 39291659 |
| Bcl-2-related protein A1 | EC50 | = | 370.0 | nM | 6.43 | Inhibition of Bfl-1 in human SU-DHL-1 cells assessed as caspase-3/7 activation m... | 39291659 |
| SU-DHL-1 | EC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human SU-DHL-1 cells expressing Bfl-1 assessed as cell viab... | 39291659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39291659 | 10.1021/acs.jmedchem.4c01288 | ADMET | 9 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | Bcl-2-related protein A1 | 3 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | No relevant target | 2 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | Bcl-2-like protein 1 | 1 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | Apoptosis regulator Bcl-2 | 1 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | SU-DHL-1 | 1 |
| 39291659 | 10.1021/acs.jmedchem.4c01288 | KARPAS-422 | 1 |
Data from ChEMBL 36 via Core Engine