Compound Detail
CHEMBL1627439
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C/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1627439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRVQFPQIVGUHNL-POAGYTCXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
4.64
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 5.96 | 5.535 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 590.0 | nM | 6.23 | Inhibitory concentration against growth of HUVEC cancer cell line | 15456256 |
| MDA-MB-231 | IC50 | = | 650.0 | nM | 6.19 | Inhibitory concentration against growth of MDA-MB-231 cancer cell line | 15456256 |
| Tubulin beta chain | IC50 | = | 1100.0 | nM | 5.96 | In vitro inhibition of tubulin polymerization. | 7783135 |
| Tubulin beta chain | IC50 | = | 7700.0 | nM | 5.11 | In vitro inhibition of tubulin polymerization. | 7783135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783135 | 10.1021/jm00012a003 | Tubulin beta chain | 4 |
| 7783135 | 10.1021/jm00012a003 | HCT-116 | 3 |
| 7783135 | 10.1021/jm00012a003 | SF-539 | 3 |
| 7783135 | 10.1021/jm00012a003 | UACC-62 | 3 |
| 7783135 | 10.1021/jm00012a003 | OVCAR-3 | 3 |
| 7783135 | 10.1021/jm00012a003 | SN12C | 3 |
| 7783135 | 10.1021/jm00012a003 | DU-145 | 3 |
| 7783135 | 10.1021/jm00012a003 | MDA-MB-435 | 3 |
| 7783135 | 10.1021/jm00012a003 | HOP-62 | 3 |
| 7783135 | 10.1021/jm00012a003 | Estrogen receptor | 2 |
| 7783135 | 10.1021/jm00012a003 | Panel (Carcinoma cell lines) | 2 |
| 7783135 | 10.1021/jm00012a003 | CCRF-CEM | 1 |
| 7783135 | 10.1021/jm00012a003 | MOLT-4 | 1 |
| 7783135 | 10.1021/jm00012a003 | RPMI-8226 | 1 |
| 7783135 | 10.1021/jm00012a003 | SR | 1 |
| 7783135 | 10.1021/jm00012a003 | A549 | 1 |
| 7783135 | 10.1021/jm00012a003 | EKVX | 1 |
| 7783135 | 10.1021/jm00012a003 | HOP-92 | 1 |
| 7783135 | 10.1021/jm00012a003 | NCI-H226 | 1 |
| 7783135 | 10.1021/jm00012a003 | NCI-H23 | 1 |
Data from ChEMBL 36 via Core Engine