Compound Detail
CHEMBL397209
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Basic Information
| ChEMBL ID | CHEMBL397209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFUKVPOVVKKLRQ-UHFFFAOYSA-N |
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
161.1
MW (Da)
0.76
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
EC50 3 meas.
Ki 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Gamma-aminobutyric acid receptor subunit rho-1 CHEMBL3561 | IC50 | 5.65 | 5.65 | 2220.0 | 2 |
| Gamma-aminobutyric acid receptor subunit rho-2 CHEMBL2375 | IC50 | 4.66 | 4.66 | 22090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 670.0 | nM | 6.17 | Antagonist activity at GABAC rho1 receptor expressed in Xenopus laevis oocytes a... | 17467985 |
| Unchecked | Ki | = | 1300.0 | nM | 5.89 | Agonist activity at human GABAC rho 1 receptor expressed in HEK293 cells by FMP ... | 17655213 |
| Gamma-aminobutyric acid receptor subunit rho-1 | IC50 | = | 2220.0 | nM | 5.65 | Antagonist activity at human recombinant GABAc rho-1 receptor expressed in Xenop... | 24900248 |
| Gamma-aminobutyric acid receptor subunit rho-1 | IC50 | = | 2220.0 | nM | 5.65 | Antagonist activity at GABAC rho1 receptor (unknown origin) | 24900684 |
| Gamma-aminobutyric acid receptor subunit rho-2 | IC50 | = | 22090.0 | nM | 4.66 | Antagonist activity at human recombinant GABAc rho-2 receptor expressed in Xenop... | 24900248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17655213 | 10.1021/jm070447j | Unchecked | 2 |
| 24900248 | 10.1021/ml1001344 | Gamma-aminobutyric acid receptor subunit rho-1 | 2 |
| 24900248 | 10.1021/ml1001344 | Gamma-aminobutyric acid receptor subunit rho-2 | 2 |
| 10560731 | 10.1016/s0960-894x(99)00542-9 | No relevant target | 1 |
| - | 10.1016/0960-894X(96)00364-2 | Unchecked | 1 |
| - | 10.1016/0960-894X(96)00364-2 | GABA B receptor | 1 |
| - | 10.1016/0960-894X(96)00364-2 | GABA-C receptor | 1 |
| 17467985 | 10.1016/j.bmcl.2007.04.026 | Unchecked | 1 |
| 18528996 | 10.1021/jm7015842 | Gamma-aminobutyric acid type B receptor subunit 1 | 1 |
| 18528996 | 10.1021/jm7015842 | Gamma-aminobutyric acid receptor subunit rho-1 | 1 |
| 18528996 | 10.1021/jm7015842 | GABA-A receptor; agonist GABA site | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 24900248 | 10.1021/ml1001344 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
| 24900248 | 10.1021/ml1001344 | GABA-B receptor | 1 |
| 24900684 | 10.1021/ml300476v | Gamma-aminobutyric acid receptor subunit rho-1 | 1 |
Data from ChEMBL 36 via Core Engine