Compound Detail
CHEMBL5266814
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Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5266814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQOXGDSIGCZKCK-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.0
MW (Da)
6.00
ALogP
5
HBA
2
HBD
104.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.11 | 6.11 | 778.0 | 3 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 5.79 | 5.79 | 1629.0 | 2 |
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 | = | 778.0 | nM | 6.11 | Inhibition of FITC-labelled BAK BH3 peptide to 6His-MBP tagged recombinant human... | 36760746 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 778.0 | nM | 6.11 | fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 778.0 | nM | 6.11 | fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... | - |
| Bcl-2-like protein 1 | Ki | = | 1630.0 | nM | 5.79 | Binding affinity to BCL-xL (unknown origin) assessed as inhibition constant | 36760746 |
| Bcl-2-like protein 1 | Ki | = | 1629.0 | nM | 5.79 | fluorescence polarization competition assay (FPCA): Molecular modeling and SILCS... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36760746 | 10.1039/d2md00277a | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 36760746 | 10.1039/d2md00277a | Bcl-2-like protein 1 | 1 |
| 36760746 | 10.1039/d2md00277a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine