Compound Detail
CHEMBL4562640
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COC1=C(OC)[C@]2(OC)c3c(OC)cc4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4
Basic Information
| ChEMBL ID | CHEMBL4562640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWTPNSIVHIKRMO-PFFHWPOCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
6.01
ALogP
9
HBA
0
HBD
90.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Col2 CHEMBL614462 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Col2 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human Col2 cells assessed as reduction in cel... | 30830783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30830783 | 10.1021/acs.jnatprod.9b00018 | Unchecked | 2 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | P388 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | Col2 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | A-431 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | KB | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | KB-V1 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | HT | 1 |
Data from ChEMBL 36 via Core Engine