Compound Detail
CHEMBL331014
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL331014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRLUIEGKKADCLF-WZDDMZRKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
704.7
MW (Da)
4.90
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 10.8 | 10.8 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 0.016 | nM | 10.8 | In vitro cytotoxicity against human leukemia CCRF-CEM cell line | 10091686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091686 | 10.1016/s0960-894x(98)00748-3 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine