Compound Detail
CHEMBL2437386
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Basic Information
| ChEMBL ID | CHEMBL2437386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXZHKHWPFHAUAJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
3.50
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.03
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.03 | 8.03 | 9.2 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.12 | 6.12 | 764.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.51 | 5.51 | 3095.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 9.24 | nM | 8.03 | Displacement of [3H]-DTG from sigma 2 receptor in Wistar Hannover rat liver memb... | 24161678 |
| Adrenergic receptor alpha-1 | Ki | = | 764.0 | nM | 6.12 | Displacement of [3H]-prazosin from alpha1 adrenoceptor in Wistar Hannover rat ce... | 24161678 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 3095.0 | nM | 5.51 | Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig ... | 24161678 |
| ATP-dependent translocase ABCB1 | EC50 | = | 5000.0 | nM | 5.3 | Activity at human MDR1 expressed in MDCK cells assessed as Calcein-AM uptake aft... | 24161678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24161678 | 10.1016/j.ejmech.2013.09.018 | Unchecked | 2 |
| 24161678 | 10.1016/j.ejmech.2013.09.018 | Caco-2 | 1 |
| 24161678 | 10.1016/j.ejmech.2013.09.018 | ATP-dependent translocase ABCB1 | 1 |
| 24161678 | 10.1016/j.ejmech.2013.09.018 | Adrenergic receptor alpha-1 | 1 |
| 24161678 | 10.1016/j.ejmech.2013.09.018 | 5-hydroxytryptamine receptor 7 | 1 |
| 24161678 | 10.1016/j.ejmech.2013.09.018 | 5-hydroxytryptamine receptor 1A | 1 |
| 24161678 | 10.1016/j.ejmech.2013.09.018 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine