Compound Detail
CHEMBL4537357
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CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cc(N2CCN(C)CC2)c(O)c(Cl)c1C
Basic Information
| ChEMBL ID | CHEMBL4537357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZKTZQZOQQOTJP-OAQYLSRUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
5.41
ALogP
8
HBA
2
HBD
99.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.38
Ki 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 5.38 | 5.1933 | 4200.0 | 3 |
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 | = | 46.0 | nM | 7.34 | Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused ... | 31339316 |
| NCI-H929 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... | 31339316 |
| NCI-H929 | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... | 31339316 |
| NCI-H929 | IC50 | = | 13600.0 | nM | 4.87 | Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... | 31339316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31339316 | 10.1021/acs.jmedchem.9b00134 | NCI-H929 | 3 |
| 31339316 | 10.1021/acs.jmedchem.9b00134 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine