Compound Detail
CHEMBL4177395
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CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Cl)cc3)C[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4177395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZVLJBWQRHWEOY-DFLLQORBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.5
MW (Da)
7.49
ALogP
4
HBA
3
HBD
112.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog CHEMBL5768 | Ki | 5.86 | 5.86 | 1380.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.85 | 5.85 | 1420.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | Ki | = | 1380.0 | nM | 5.86 | Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by f... | 29453135 |
| Apoptosis regulator Bcl-2 | Ki | = | 1420.0 | nM | 5.85 | Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by flu... | 29453135 |
| Bcl-2-like protein 1 | Ki | = | 4400.0 | nM | 5.36 | Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fl... | 29453135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29453135 | 10.1016/j.ejmech.2018.01.100 | Apoptosis regulator Bcl-2 | 1 |
| 29453135 | 10.1016/j.ejmech.2018.01.100 | Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | 1 |
| 29453135 | 10.1016/j.ejmech.2018.01.100 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine