Compound Detail
CHEMBL4797381
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COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1Cc1cn(-c2ccc(F)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4797381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUPIYLWOTLKJEO-FTJBHMTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
4.17
ALogP
11
HBA
0
HBD
106.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin beta CHEMBL3832942 | Kd | 7.67 | 7.67 | 21.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin beta | Kd | = | 21.5 | nM | 7.67 | Binding affinity to CM5 chip immobilized beta tubulin (unknown origin) assessed ... | 32784088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32784088 | 10.1016/j.bmcl.2020.127489 | Tubulin beta | 1 |
| 32784088 | 10.1016/j.bmcl.2020.127489 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine