Compound Detail
CHEMBL264490
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COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc([N+](=O)[O-])ccc3c1=O)CC2
Basic Information
| ChEMBL ID | CHEMBL264490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVALHBYTVPPPRH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.11
ALogP
9
HBA
0
HBD
103.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL3467 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pg... | 11844674 |
| Multidrug resistance-associated protein 1 | IC50 | = | 2020.0 | nM | 5.7 | Inhibition of multidrug resistance associated protein type 1 (MRP1) assayed by a... | 11844674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844674 | 10.1016/s0960-894x(01)00804-6 | ATP-dependent translocase ABCB1 | 1 |
| 11844674 | 10.1016/s0960-894x(01)00804-6 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine