Compound Detail
CHEMBL1774776
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1774776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTZFQWLOIJEDDS-JHEUPGEVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.9
MW (Da)
7.64
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 23900.0 | nM | 4.62 | Antifibrotic activity against rat HSC-T6 cells assessed as inhibition of prolife... | 21504848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21504848 | 10.1016/j.bmcl.2011.03.074 | NON-PROTEIN TARGET | 4 |
| 21504848 | 10.1016/j.bmcl.2011.03.074 | Unchecked | 2 |
| 21504848 | 10.1016/j.bmcl.2011.03.074 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine