Compound Detail
CHEMBL2218858
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COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL2218858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZVNQOLPLYWLHQ-GEPVFLLWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.21
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.3 | 5.16 | 4960.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 4960.0 | nM | 5.3 | TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical... | 12128170 |
| ATP-dependent translocase ABCB1 | IC50 | = | 9500.0 | nM | 5.02 | TP_TRANSPORTER: inhibition of Daunorubicin transepithelial transport (basal to a... | 11145223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12128170 | 10.1016/s0928-0987(02)00082-9 | ATP-dependent translocase ABCB1 | 1 |
| 11145223 | 10.1023/a:1007568811691 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine