Compound Detail
CHEMBL1269012
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CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c2C(=O)C(C)=C(C2=C(C)C(=O)c4c(cc(O)c(O)c4C(=O)NCCc4ccc(CC)cc4)C2=O)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1269012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVTWLAHKJHMFIG-UHFFFAOYSA-N |
7
Targets
17
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
756.8
MW (Da)
5.67
ALogP
10
HBA
6
HBD
207.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.68
EC50 4 meas. best 5.36
Ki 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 6.68 | 6.68 | 210.0 | 3 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 6.62 | 6.62 | 240.0 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 6.5 | 6.5 | 320.0 | 2 |
| Bcl-2-related protein A1 CHEMBL6044 | Ki | 6.06 | 6.06 | 870.0 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | IC50 | 5.9 | 5.9 | 1250.0 | 2 |
| NCI-H460 CHEMBL396 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| PC-3 CHEMBL390 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.04 | 4.845 | 9100.0 | 2 |
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