Compound Detail
CHEMBL536563
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(CNCCN)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL536563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFSXAIBIZABUHW-IKNVLYCESA-N |
| Parent Compound | CHEMBL1188518 |
| Active Moiety | CHEMBL1188518 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
777.8
MW (Da)
4.37
ALogP
10
HBA
5
HBD
178.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 10.04 | 10.04 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 0.092 | nM | 10.04 | In vitro growth inhibitory activity in the human CCRF-CEM leukemia cell line. | 12825938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825938 | 10.1021/jm0203884 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine