Compound Detail
CHEMBL54381
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Basic Information
| ChEMBL ID | CHEMBL54381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFEJCEOHYMEINY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
183.2
MW (Da)
2.25
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 4.6 | 4.6 | 25000.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.39 | 4.285 | 41000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of [3H]- flunitrazepam binding to GABA-A Benzodiazepine receptor of r... | 2989520 |
| GABA-A receptor; anion channel | IC50 | = | 25000.0 | nM | 4.6 | In vitro inhibition of binding to the benzodiazepine receptor in rat cerebral co... | 2842507 |
| NON-PROTEIN TARGET | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against mouse Sarcoma 180 cells after 24 to 72 hrs by MTT assay | 22520257 |
| NON-PROTEIN TARGET | IC50 | = | 66000.0 | nM | 4.18 | Cytotoxicity against human HeLaS3 cells after 24 to 72 hrs by MTT assay | 22520257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80682-4 | Gastrin/cholecystokinin type B receptor | 2 |
| 22520257 | 10.1016/j.bmcl.2012.03.077 | NON-PROTEIN TARGET | 2 |
| 2989520 | 10.1021/jm00383a024 | GABA-A receptor; anion channel | 1 |
| 1331452 | 10.1021/jm00100a004 | GABA-A receptor; anion channel | 1 |
| - | 10.1016/S0960-894X(00)80682-4 | Cholecystokinin receptor type A | 1 |
| 2842507 | 10.1021/jm00117a029 | GABA-A receptor; anion channel | 1 |
Data from ChEMBL 36 via Core Engine