Compound Detail
CHEMBL165905
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Basic Information
| ChEMBL ID | CHEMBL165905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARXMHGNBODSKBL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
288.2
MW (Da)
2.72
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 CHEMBL2573 | Kd | 5.17 | 5.17 | 6800.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | Kd | 5.17 | 5.17 | 6760.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent translocase ABCB1 | Kd | = | 6800.0 | nM | 5.17 | Binding affinity to nucleotide-binding domain (NBD2) of P-Glycoprotein | 11140738 |
| ATP-dependent translocase ABCB1 | Kd | = | 6760.83 | nM | 5.17 | Binding affinity to ABCB1 nucleotide binding domain 2 | 21723648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11140738 | 10.1016/s0960-894x(00)00595-3 | ATP-dependent translocase ABCB1 | 2 |
| 21723648 | 10.1016/j.ejmech.2011.06.008 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine