Compound Detail
CHEMBL3780913
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COc1cc2c(cc1OC)CN(CCc1ccc(-n3cc(COc4ccc(C(C)C)cc4)nn3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL3780913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KALANPZFAKSAHJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.59
ALogP
7
HBA
0
HBD
61.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4150.0 | nM | 5.38 | Reversal of P-gp-mediated resistance to adriamycin in human K562/A02 cells asses... | 27073052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27073052 | 10.1016/j.bmc.2016.03.065 | Unchecked | 2 |
| 27073052 | 10.1016/j.bmc.2016.03.065 | K562 | 1 |
| 27073052 | 10.1016/j.bmc.2016.03.065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine