Compound Detail
CHEMBL5079207
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Cc1cc(OC2CCS(=O)(=O)CC2)cc(C)c1-c1cccc(COc2ccc(C(=O)O)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5079207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLFCZVVFPNDHIW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.34
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.56 | 5.56 | 2752.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2752.33 | nM | 5.56 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 2754.23 | nM | 5.56 | GPCRScan assay: inhibition of GABA/PBR | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058642 | Unchecked | 34 |
| - | 10.6019/CHEMBL5303304 | U2OS | 9 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5058642 | Voltage-dependent L-type calcium channel subunit alpha-1C | 3 |
| - | 10.6019/CHEMBL5058642 | Sodium-dependent serotonin transporter | 2 |
| - | 10.6019/CHEMBL5058642 | Gamma-aminobutyric acid type B receptor subunit 1 | 2 |
| - | 10.6019/CHEMBL5058642 | Histamine H2 receptor | 2 |
| - | 10.6019/CHEMBL5058642 | Muscarinic acetylcholine receptor M1 | 2 |
| - | 10.6019/CHEMBL5058642 | D(4) dopamine receptor | 2 |
| - | 10.6019/CHEMBL5058642 | D(3) dopamine receptor | 2 |
| - | 10.6019/CHEMBL5058642 | D(2) dopamine receptor | 2 |
| - | 10.6019/CHEMBL5058642 | D(1A) dopamine receptor | 2 |
| - | 10.6019/CHEMBL5058642 | Mu-type opioid receptor | 2 |
| - | 10.6019/CHEMBL5058642 | 5-hydroxytryptamine receptor 3A | 2 |
| - | 10.6019/CHEMBL5058642 | Sodium-dependent noradrenaline transporter | 2 |
| - | 10.6019/CHEMBL5058642 | Beta-3 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5058642 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5058642 | Beta-1 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5058642 | Muscarinic acetylcholine receptor M2 | 2 |
Data from ChEMBL 36 via Core Engine