Compound Detail
CHEMBL113310
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Basic Information
| ChEMBL ID | CHEMBL113310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUUPFUIGNBPCAY-BYPYZUCNSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
153.1
MW (Da)
-0.79
ALogP
3
HBA
3
HBD
83.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.35
EC50 1 meas. best 6.82
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA B receptor CHEMBL2111474 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.79 | 6.79 | 161.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Gamma-aminobutyric acid receptor subunit rho-1 CHEMBL3561 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA B receptor | IC50 | = | 45.0 | nM | 7.35 | Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor o... | 7650684 |
| Unchecked | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human recombinant GABABreceptor expressed in CHO-K1 cells as... | 18578471 |
| Unchecked | IC50 | = | 161.0 | nM | 6.79 | The compound was tested for blockade of the monosynaptic reflexes in the hemisec... | 7650684 |
| Unchecked | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H]GABA from GABABreceptor in rat brain synaptic membranes | 18578471 |
| Rattus norvegicus | IC50 | = | 400.0 | nM | 6.4 | The compound was tested for inhibition of release of [3H]GABA from rat cortical ... | 7650684 |
| Gamma-aminobutyric acid receptor subunit rho-1 | IC50 | = | 17100.0 | nM | 4.77 | Antagonist activity at human recombinant GABAc rho1 receptor expressed in Xenopu... | 17981464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7650684 | 10.1021/jm00017a015 | Rattus norvegicus | 3 |
| 18578471 | 10.1021/jm701425k | Unchecked | 3 |
| 7650684 | 10.1021/jm00017a015 | Unchecked | 2 |
| 7650684 | 10.1021/jm00017a015 | GABA-A receptor; anion channel | 2 |
| 18578471 | 10.1021/jm701425k | Mus musculus | 1 |
| 7650684 | 10.1021/jm00017a015 | GABA B receptor | 1 |
| 18578471 | 10.1021/jm701425k | Canis familiaris | 1 |
| 17981464 | 10.1016/j.bmcl.2007.10.019 | Gamma-aminobutyric acid receptor subunit rho-1 | 1 |
| 7650684 | 10.1021/jm00017a015 | Substance-P receptor | 1 |
| 7650684 | 10.1021/jm00017a015 | Mu-type opioid receptor | 1 |
| 7650684 | 10.1021/jm00017a015 | Adenosine receptor A1 | 1 |
| 7650684 | 10.1021/jm00017a015 | Histamine H1 receptor | 1 |
| 7650684 | 10.1021/jm00017a015 | Serotonin 3 (5-HT3) receptor | 1 |
| 7650684 | 10.1021/jm00017a015 | Serotonin 2 (5-HT2) receptor | 1 |
| 7650684 | 10.1021/jm00017a015 | Adrenergic receptor beta | 1 |
| 7650684 | 10.1021/jm00017a015 | Adrenergic receptor alpha-2 | 1 |
| 7650684 | 10.1021/jm00017a015 | Adrenergic receptor alpha-1 | 1 |
| 7650684 | 10.1021/jm00017a015 | Muscarinic acetylcholine receptor | 1 |
Data from ChEMBL 36 via Core Engine