Compound Detail
CHEMBL4533559
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COc1cccc(CCSc2ccc(NS(=O)(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c(C(=O)O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4533559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYWXDTRFWXMZPY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
583.8
MW (Da)
5.50
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Bcl-2-related protein A1 CHEMBL6044 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 5.17 | 5.17 | 6700.0 | 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 | = | 74.0 | nM | 7.13 | Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Ro... | 31971799 |
| Bcl-2-related protein A1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed ... | 31971799 |
| Apoptosis regulator Bcl-2 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of N-terminal His6-tagged human Bcl-2 isoform 2 (1 to 34 residues and... | 31971799 |
| Bcl-2-like protein 1 | Ki | = | 6700.0 | nM | 5.17 | Inhibition of N-terminal His6-tagged human Bcl-xL (with internal deletion of 45 ... | 31971799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Unchecked | 4 |
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Bcl-2-related protein A1 | 1 |
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Apoptosis regulator Bcl-2 | 1 |
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine