Compound Detail
CHEMBL4514111
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CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4514111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAYHNWPUEMDPER-HSZRJFAPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
6.96
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 24000.0 | nM | 4.62 | Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-te... | 31339316 |
| Bcl-2-like protein 1 | Ki | = | 24000.0 | nM | 4.62 | Inhibition of Bcl-XL (unknown origin) by fluorescence polarization assay | 31339316 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 51000.0 | nM | 4.29 | Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused ... | 31339316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Apoptosis regulator Bcl-2 | 1 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine