Compound Detail
CHEMBL89807
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CC(C)C[C@@H]1OC(=O)C(C)(C)CNC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)/C=C/C[C@@H]([C@H](C)/C=C/c2ccccc2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL89807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUUFUFAYWCJRAX-SZOZMQTDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
4.62
ALogP
7
HBA
3
HBD
136.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 1540.0 | nM | 5.81 | In vitro cytotoxicity against human leukemia CCRF-CEM tumor cell lines | 10411479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411479 | 10.1021/jm980706s | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine