Compound Detail
CHEMBL2335008
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COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL2335008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUZOSEFDNZNOEG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
7.15
ALogP
9
HBA
0
HBD
99.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 6.29 | 6.29 | 510.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | EC50 | = | 510.0 | nM | 6.29 | Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as su... | 23374872 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | EC50 | = | 10000.0 | nM | 5.0 | Activity at BCRP (unknown origin) expressed in MDCK cells using rhodamine 123 as... | 23374872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23374872 | 10.1016/j.bmcl.2012.12.084 | ATP-dependent translocase ABCB1 | 3 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | Caco-2 | 1 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | Multidrug resistance-associated protein 1 | 1 |
| 23374872 | 10.1016/j.bmcl.2012.12.084 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine