Compound Detail
CHEMBL3765052
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Basic Information
| ChEMBL ID | CHEMBL3765052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMYZIYGOQKSRJI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.74
ALogP
7
HBA
0
HBD
55.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 CHEMBL3004 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Multidrug resistance-associated protein 1 | IC50 | = | 20800.0 | nM | 4.68 | Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of ca... | 26774038 |
| ATP-dependent translocase ABCB1 | IC50 | = | 36600.0 | nM | 4.44 | Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM eff... | 26774038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Multidrug resistance-associated protein 1 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | ATP-dependent translocase ABCB1 | 2 |
| 26774038 | 10.1016/j.ejmech.2015.12.010 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
Data from ChEMBL 36 via Core Engine