Compound Detail
CHEMBL84692
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Basic Information
| ChEMBL ID | CHEMBL84692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJVWDVTXZQWCCU-NSHDSACASA-N |
5
Targets
5
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
206.3
MW (Da)
1.86
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.32
Ki 2 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 7.64 | 7.64 | 22.9 | 1 |
| Neuronal acetylcholine receptor CHEMBL2094110 | Ki | 7.57 | 7.57 | 27.2 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Nicotinic acetylcholine receptor alpha3/betaX CHEMBL2111384 | EC50 | 4.74 | 4.74 | 18200.0 | 1 |
| IMR-32 CHEMBL614585 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 5.8 | % | Canis lupus familiaris |
| T1/2 | 9.0 | hr | Canis lupus familiaris |
| T1/2 | 0.31 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 22.9 | nM | 7.64 | Binding affinity towards nAChR (alpha4-beta2) by the displacement of [3H](-)-cyt... | 9871663 |
| Neuronal acetylcholine receptor | Ki | = | 27.2 | nM | 7.57 | Binding affinity value obtained by measuring the displacement of radioligand [3H... | 9022806 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 4800.0 | nM | 5.32 | Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells | 9871663 |
| Nicotinic acetylcholine receptor alpha3/betaX | EC50 | = | 18200.0 | nM | 4.74 | Stimulation of cation efflux in Nicotinic acetylcholine receptor alpha3-betaX su... | 9871663 |
| IMR-32 | EC50 | = | 25000.0 | nM | 4.6 | Concentration required to elicit ganglionic receptors measured using [86Rb+] flu... | 9022806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871663 | 10.1016/s0960-894x(98)00019-5 | Neuronal acetylcholine receptor; alpha4/beta2 | 3 |
| 9871663 | 10.1016/s0960-894x(98)00019-5 | Nicotinic acetylcholine receptor alpha3/betaX | 2 |
| 9022806 | 10.1021/jm960233u | IMR-32 | 2 |
| 9022806 | 10.1021/jm960233u | Canis familiaris | 2 |
| 9022806 | 10.1021/jm960233u | Neuronal acetylcholine receptor | 1 |
| 9022806 | 10.1021/jm960233u | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 9022806 | 10.1021/jm960233u | ADMET | 1 |
Data from ChEMBL 36 via Core Engine