Compound Detail
CHEMBL1808057
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Basic Information
| ChEMBL ID | CHEMBL1808057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEFFHAVELVVIDH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
4.17
ALogP
6
HBA
1
HBD
75.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.07 | 6000.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxic activity against drug-resistant MDR1-deficient human NCI/ADR cells exp... | 21680190 |
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxic activity against Pgp-deficient human MCF7/VP cells expressing MRP1 aft... | 21680190 |
| MCF7 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxic activity against drug-sensitive Pgp-, MRP1-deficient human MCF7 cells ... | 21680190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21680190 | 10.1016/j.bmc.2011.05.030 | MCF7 | 3 |
| 21680190 | 10.1016/j.bmc.2011.05.030 | Unchecked | 2 |
| 21680190 | 10.1016/j.bmc.2011.05.030 | NON-PROTEIN TARGET | 2 |
| 21680190 | 10.1016/j.bmc.2011.05.030 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine