Compound Detail
CHEMBL313113
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CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC(C)C)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL313113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSJCLODJSVZNQA-BQYQJAHWSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
8.10
ALogP
4
HBA
3
HBD
62.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 41.0 | % | Canis lupus familiaris |
| T1/2 | 2.79 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 31.62 | nM | 7.5 | Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC... | 22452412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11128633 | 10.1016/s0960-894x(00)00521-7 | Canis familiaris | 2 |
| 11128633 | 10.1016/s0960-894x(00)00521-7 | ATP-dependent translocase ABCB1 | 1 |
| 11128633 | 10.1016/s0960-894x(00)00521-7 | ADMET | 1 |
| 22452412 | 10.1021/jm201705f | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine