Compound Detail
CHEMBL1627461
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CC#Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1627461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFBWVXKSUXUBTB-OKSLILNBSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
3.98
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.4 | 5.4 | 3990.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 5.32 | 5.315 | 4800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 520.0 | nM | 6.28 | Inhibitory concentration required against growth of HUVEC cancer cell line | 15456256 |
| MDA-MB-231 | IC50 | = | 3990.0 | nM | 5.4 | Inhibitory concentration against growth of MDA-MB-231 cancer cell line | 15456256 |
| Tubulin | IC50 | = | 4800.0 | nM | 5.32 | Evaluated for inhibition of tubulin polymerization. | 9240348 |
| Tubulin | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of tubulin polymerization measured at 12 uM tubulin concentration. | 12361402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12361402 | 10.1021/jm020218r | Homo sapiens | 8 |
| 9240348 | 10.1021/jm9700833 | HOP-62 | 1 |
| 9240348 | 10.1021/jm9700833 | HCT-116 | 1 |
| 9240348 | 10.1021/jm9700833 | SF-539 | 1 |
| 9240348 | 10.1021/jm9700833 | UACC-62 | 1 |
| 9240348 | 10.1021/jm9700833 | OVCAR-3 | 1 |
| 9240348 | 10.1021/jm9700833 | SN12C | 1 |
| 9240348 | 10.1021/jm9700833 | DU-145 | 1 |
| 9240348 | 10.1021/jm9700833 | MDA-MB-435 | 1 |
| 9240348 | 10.1021/jm9700833 | Panel (Carcinoma cell lines) | 1 |
| 9240348 | 10.1021/jm9700833 | Tubulin | 1 |
| 9240348 | 10.1021/jm9700833 | Tubulin beta chain | 1 |
| 12361402 | 10.1021/jm020218r | Tubulin | 1 |
| 15456256 | 10.1021/jm049647a | MDA-MB-231 | 1 |
| 15456256 | 10.1021/jm049647a | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine