Compound Detail
CHEMBL30018
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Basic Information
| ChEMBL ID | CHEMBL30018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRBJBYGJVIBWIY-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
136.2
MW (Da)
2.52
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.4
IC50 1 meas.
Kd 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.3 | 6.3 | 500.0 | 1 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 CHEMBL2095172 | EC50 | 4.4 | 4.4 | 39810.7 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 500.0 | nM | 6.3 | Agonist activity at GABAA assessed as enhancement of channel current | 19520579 |
| GABA-A receptor; alpha-1/beta-2/gamma-2 | EC50 | = | 39810.72 | nM | 4.4 | Potentiation of GABA responses at human Gamma-aminobutyric acid A receptor alpha... | 12109905 |
| Unchecked | EC50 | = | 39810.72 | nM | 4.4 | Binding affinity to apoferritin by isothermal titration calorimetry | 19520579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25454269 | 10.1016/j.bmcl.2014.10.028 | Mus musculus | 16 |
| 20153203 | 10.1016/j.bmc.2010.01.045 | MDA-MB-231 | 6 |
| 6802973 | 10.1021/jm00345a016 | No relevant target | 3 |
| 16279782 | 10.1021/jm050567w | L1210 | 3 |
| 12109905 | 10.1021/jm010461a | GABA-A receptor; alpha-1/beta-2/gamma-2 | 2 |
| 7452689 | 10.1021/jm00186a013 | Mus musculus | 2 |
| 6802973 | 10.1021/jm00345a016 | Bacillus subtilis | 2 |
| 19520579 | 10.1016/j.bmc.2009.05.060 | Unchecked | 2 |
| 20153203 | 10.1016/j.bmc.2010.01.045 | MDA-MB-361 | 2 |
| 20153203 | 10.1016/j.bmc.2010.01.045 | AU565 | 2 |
| 20153203 | 10.1016/j.bmc.2010.01.045 | HMEC | 2 |
| 20153203 | 10.1016/j.bmc.2010.01.045 | MCF7 | 2 |
| 12109905 | 10.1021/jm010461a | Xenopus laevis | 1 |
| 12109905 | 10.1021/jm010461a | No relevant target | 1 |
| 15857133 | 10.1021/jm048980b | No relevant target | 1 |
| 818381 | 10.1021/jm00227a004 | Aspergillus niger | 1 |
Data from ChEMBL 36 via Core Engine