Compound Detail
CHEMBL123698
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COc1ccc(C[C@H]2NC(=O)/C=C/CC([C@H](C)C3OC3c3ccccc3)OC(=O)[C@@H](CC(C)C)OC(=O)CCNC2=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL123698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATKRDMWWPRZLSY-QINDNTDHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
641.2
MW (Da)
4.49
ALogP
8
HBA
2
HBD
132.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 280.0 | nM | 6.55 | In vitro inhibitory activity of compound against induced cytotoxicity in MCF-7 c... | 15214797 |
| NCI/ADR-RES | IC50 | = | 920.0 | nM | 6.04 | In vitro inhibitory activity of compound against induced cytotoxicity in multidr... | 15214797 |
| Unchecked | IC50 | = | 10600.0 | nM | 4.97 | In vitro inhibitory activity of compound against microtubule polymerization in a... | 15214797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214797 | 10.1021/jm030555f | Unchecked | 2 |
| 15214797 | 10.1021/jm030555f | MCF7 | 1 |
| 15214797 | 10.1021/jm030555f | NCI/ADR-RES | 1 |
Data from ChEMBL 36 via Core Engine