Compound Detail
CHEMBL96597
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Basic Information
| ChEMBL ID | CHEMBL96597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEJULLXRCKWRTM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
4.37
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.57
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| CCRF-CEM/VCR-1000 CHEMBL614540 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 27.0 | nM | 7.57 | Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin... | 17352460 |
| CCRF-CEM/VCR-1000 | IC50 | = | 50.0 | nM | 7.3 | In vitro multi drug resistance (MDR) reversal inhibitory activity against CCRF-C... | 14584949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629817 | 10.1021/jm00014a031 | CCRF-CEM | 5 |
| 14584949 | 10.1021/jm030876r | No relevant target | 2 |
| 8941391 | 10.1021/jm960384x | CCRF-CEM | 2 |
| 14584949 | 10.1021/jm030876r | CCRF-CEM/VCR-1000 | 1 |
| 8941391 | 10.1021/jm960384x | No relevant target | 1 |
| 17352460 | 10.1021/jm060604z | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine