Compound Detail
CHEMBL1627882
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CCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)O[C@H]3CC[C@H]4[C@@H]5CCc6cc(O)c(OCC)cc6[C@H]5CC[C@]34C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1627882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPKUBQFXUVJGTN-RTZNAWPLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
678.9
MW (Da)
8.66
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2094134 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 5900.0 | nM | 5.23 | Evaluated for inhibition of tubulin polymerization. | 9240348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine