Compound Detail
CHEMBL4848433
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CCc1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4848433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCDMNFKHKZBRGK-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
504.1
MW (Da)
5.94
ALogP
5
HBA
1
HBD
85.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.31
Ki 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.59 | 5.59 | 2590.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 5.27 | 5.27 | 5410.0 | 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 | Ki | = | 70.0 | nM | 7.16 | Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 32... | 34342996 |
| NCI-H929 | IC50 | = | 490.0 | nM | 6.31 | Antiproliferative activity against human NCI-H929 cells assessed as decrease in ... | 34342996 |
| MV4-11 | IC50 | = | 2590.0 | nM | 5.59 | Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... | 34342996 |
| SK-BR-3 | IC50 | = | 3920.0 | nM | 5.41 | Antiproliferative activity against human SK-BR-3 cells assessed as decrease in c... | 34342996 |
| NCI-H23 | IC50 | = | 5410.0 | nM | 5.27 | Antiproliferative activity against human NCI-H23 cells assessed as decrease in c... | 34342996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34342996 | 10.1021/acs.jmedchem.1c00682 | Bcl-2-like protein 1 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | Apoptosis regulator Bcl-2 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | Bcl-2-related protein A1 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | NCI-H929 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | MV4-11 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | SK-BR-3 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | NCI-H23 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | K562 | 1 |
Data from ChEMBL 36 via Core Engine