Compound Detail
CHEMBL1765387
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CCCOC1=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](O)C[C@@]32C)C(C)(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL1765387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIANOBZZARWRLM-KCNRJISKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
5.06
ALogP
8
HBA
2
HBD
127.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.85
EC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.47 | 6.47 | 340.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against serum-stimulated rat HSC-T6 cells after 24 hr... | 21459003 |
| HeLa | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 21459003 |
| ADMET | IC50 | = | 2750.0 | nM | 5.56 | Cytotoxicity against rat HSC-T6 cell after 24 hrs by MTT assay | 21459003 |
| HepG2 | IC50 | = | 3700.0 | nM | 5.43 | 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