Compound Detail
CHEMBL259582
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Basic Information
| ChEMBL ID | CHEMBL259582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHPVCRYYLOFYGE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.97
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.94
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.94 | 5.94 | 1150.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.2 | 5.2 | 6350.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 151.0 | nM | 6.82 | Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by sc... | 25462269 |
| Unchecked | EC50 | = | 1150.0 | nM | 5.94 | Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed a... | 25462269 |
| ATP-dependent translocase ABCB1 | EC50 | = | 6350.0 | nM | 5.2 | Inhibition of human Pgp mediated [3H]vinblastine transport in human Caco-2 cells | 17936633 |
| ATP-dependent translocase ABCB1 | EC50 | = | 6350.0 | nM | 5.2 | Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interferen... | 23347803 |
| ATP-dependent translocase ABCB1 | EC50 | = | 6350.0 | nM | 5.2 | Inhibition of MDR1 (unknown origin) over-expressed in MDCK cells assessed as cal... | 25379609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17936633 | 10.1016/j.bmc.2007.09.039 | ATP-dependent translocase ABCB1 | 3 |
| 17936633 | 10.1016/j.bmc.2007.09.039 | Caco-2 | 3 |
| 25462269 | 10.1016/j.ejmech.2014.10.082 | Unchecked | 3 |
| 17936633 | 10.1016/j.bmc.2007.09.039 | MCF7 | 2 |
| 19530699 | 10.1021/jm900485a | Unchecked | 2 |
| 19530699 | 10.1021/jm900485a | Caco-2 | 1 |
| 23347803 | 10.1016/j.bmc.2012.12.021 | Multidrug resistance-associated protein 1 | 1 |
| 23347803 | 10.1016/j.bmc.2012.12.021 | ATP-dependent translocase ABCB1 | 1 |
| 25462269 | 10.1016/j.ejmech.2014.10.082 | Sigma non-opioid intracellular receptor 1 | 1 |
| 25379609 | 10.1021/jm501640e | ATP-dependent translocase ABCB1 | 1 |
| 25379609 | 10.1021/jm501640e | Multidrug resistance-associated protein 1 | 1 |
| 25379609 | 10.1021/jm501640e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine