Compound Detail
CHEMBL576737
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COC(=O)[C@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C
Basic Information
| ChEMBL ID | CHEMBL576737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPOOYCMZMSDEPP-QTUCHGCSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
2.99
ALogP
7
HBA
1
HBD
98.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.32 | 10.32 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 0.04 | nM | 10.4 | Antiproliferative activity against HUVEC after 72 hrs by MTT assay | 19929003 |
| NON-PROTEIN TARGET | IC50 | = | 0.048 | nM | 10.32 | Antiproliferative activity against BAEC | 19929003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19929003 | 10.1021/jm901260k | NON-PROTEIN TARGET | 1 |
| 19929003 | 10.1021/jm901260k | HUVEC | 1 |
| 19929003 | 10.1021/jm901260k | Methionine aminopeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine