Compound Detail
CHEMBL5094340
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CCCC(CCC)C(=O)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5094340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMMTZQWVQFDIBG-HHHXNRCGSA-N |
2
Targets
10
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.1
MW (Da)
7.04
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.94
Ki 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.19 | 7.19 | 64.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.94 | 5.295 | 1150.0 | 8 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 58.2 | hr | Homo sapiens |
| T1/2 | 0.434 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34477381 | 10.1021/acs.jmedchem.1c00995 | Unchecked | 13 |
| 34477381 | 10.1021/acs.jmedchem.1c00995 | ADMET | 4 |
| 34477381 | 10.1021/acs.jmedchem.1c00995 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine