Compound Detail
CHEMBL3901516
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COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3C[C@H](Oc4ccc(-c5ccc(C)cc5)cc4)CN3C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3901516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIKGIIHDRRPEBT-FOQZPGKDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
869.4
MW (Da)
7.89
ALogP
10
HBA
2
HBD
183.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.3 | 6.3 | 500.0 | 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 | = | 500.0 | nM | 6.3 | Inhibition of 5-FAM-QEDIIRNIARHLAQVGDSMDRSIPPG binding to Mcl-1 (unknown origin)... | 27810438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810438 | 10.1016/j.bmc.2016.10.020 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine