Compound Detail
CHEMBL389268
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CCCCOc1ccc(C(=O)Nc2ccc3nc(SCc4c(C)cc(C)c(C(C)=O)c4C)sc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL389268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJQMMHCQUJOAQW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
8.15
ALogP
6
HBA
1
HBD
68.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 7.01 | 7.01 | 97.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 97.0 | nM | 7.01 | Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin... | 17352460 |
| ATP-dependent translocase ABCB1 | EC50 | = | 97.72 | nM | 7.01 | SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17352460 | 10.1021/jm060604z | ATP-dependent translocase ABCB1 | 1 |
| - | 10.6019/CHEMBL2449286 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine