Compound Detail
CHEMBL1269072
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CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)Cc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)Cc3ccccc3)c2C1=O
Basic Information
| ChEMBL ID | CHEMBL1269072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHKXGNXMEYEFDZ-UHFFFAOYSA-N |
7
Targets
16
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
642.6
MW (Da)
5.45
ALogP
10
HBA
4
HBD
183.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.66
Ki 4 meas. best 6.82
EC50 3 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 6.66 | 6.66 | 220.0 | 3 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 6.46 | 6.46 | 350.0 | 2 |
| Bcl-2-related protein A1 CHEMBL6044 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | IC50 | 6.16 | 6.16 | 690.0 | 2 |
| PC-3 CHEMBL390 | EC50 | 5.26 | 5.26 | 5440.0 | 1 |
| NCI-H460 CHEMBL396 | EC50 | 5.13 | 5.13 | 7380.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.02 | 5.02 | 9580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21033669 | 10.1021/jm100746q | Bcl-2-like protein 1 | 4 |
| 21033669 | 10.1021/jm100746q | NON-PROTEIN TARGET | 3 |
| 21033669 | 10.1021/jm100746q | Apoptosis regulator Bcl-2 | 2 |
| 21033669 | 10.1021/jm100746q | Bcl-2-related protein A1 | 2 |
| 21033669 | 10.1021/jm100746q | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 21033669 | 10.1021/jm100746q | PC-3 | 1 |
| 21033669 | 10.1021/jm100746q | NCI-H460 | 1 |
| 21033669 | 10.1021/jm100746q | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine