Compound Detail
CHEMBL1765517
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COC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL1765517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLZLUUIWFWMDAO-AKOQREMVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
612.8
MW (Da)
4.85
ALogP
9
HBA
1
HBD
133.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
EC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.28 | 5.28 | 5200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 910.0 | nM | 6.04 | Antiproliferative activity against serum-stimulated rat HSC-T6 cells after 24 hr... | 21459003 |
| HeLa | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 21459003 |
| HepG2 | EC50 | = | 5200.0 | nM | 5.28 | Hepatoprotective activity in human HepG2 cells assessed as inhibition of CCl4-in... | 21459003 |
| ADMET | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against rat HSC-T6 cell after 24 hrs by MTT assay | 21459003 |
| HepG2 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human HepG2 cells after 24 hrs assessed as inhibition of ce... | 21459003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459003 | 10.1016/j.bmc.2011.01.037 | HepG2 | 5 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | NON-PROTEIN TARGET | 1 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | HeLa | 1 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | ADMET | 1 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine