Compound Detail
CHEMBL1628123
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COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1628123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REYSHDZRXRFIEZ-SSTWWWIQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
4.55
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 4.4 | 4.4 | 40040.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.31 | 4.31 | 49270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 40040.0 | nM | 4.4 | Inhibitory concentration required against growth of HUVEC cancer cell line | 15456256 |
| MDA-MB-231 | IC50 | = | 49270.0 | nM | 4.31 | Inhibitory concentration against growth of MDA-MB-231 cancer cell line | 15456256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456256 | 10.1021/jm049647a | HOP-62 | 1 |
| 15456256 | 10.1021/jm049647a | Tubulin | 1 |
| 15456256 | 10.1021/jm049647a | MDA-MB-231 | 1 |
| 15456256 | 10.1021/jm049647a | HUVEC | 1 |
| 15456256 | 10.1021/jm049647a | HCT-116 | 1 |
| 15456256 | 10.1021/jm049647a | SF-539 | 1 |
| 15456256 | 10.1021/jm049647a | UACC-62 | 1 |
| 15456256 | 10.1021/jm049647a | OVCAR-3 | 1 |
| 15456256 | 10.1021/jm049647a | SN12C | 1 |
| 15456256 | 10.1021/jm049647a | DU-145 | 1 |
| 15456256 | 10.1021/jm049647a | MDA-MB-435 | 1 |
| 15456256 | 10.1021/jm049647a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine