Compound Detail
CHEMBL596599
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COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL596599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFBYCFBFDTYHFO-YTLMXASBSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.66
ALogP
7
HBA
1
HBD
89.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.1
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCL1-BAK1 complex CHEMBL3885523 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Kd | 5.1 | 5.05 | 8000.0 | 2 |
| MCL1-BAK1 complex CHEMBL3885523 | Kd | 5.0 | 5.0 | 10000.0 | 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 | Kd | = | 8000.0 | nM | 5.1 | Displacement of fluorescein-labeled Bak-BH3 peptide from human Mcl1 by fluoresce... | 20158203 |
| MCL1-BAK1 complex | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant b... | 33333396 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Kd | = | 10000.0 | nM | 5.0 | Binding affinity to human Mcl1 by isothermal titration calorimetry | 20158203 |
| MCL1-BAK1 complex | Kd | = | 10000.0 | nM | 5.0 | Binding affinity to Mcl-1/Bak (unknown origin) assessed as dissociation constant... | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20158203 | 10.1021/jm901469p | Bcl-2-like protein 1 | 2 |
| 20158203 | 10.1021/jm901469p | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-xL/BAK | 2 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | MCL1-BAK1 complex | 2 |
Data from ChEMBL 36 via Core Engine