Compound Detail
CHEMBL1256004
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Basic Information
| ChEMBL ID | CHEMBL1256004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAHHNSMHYCLMON-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
122.2
MW (Da)
0.58
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 3.83
Ki 2 meas. best 5.07
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 5.07 | 5.07 | 8511.4 | 1 |
| Acetylcholine-binding protein CHEMBL6084 | Ki | 4.03 | 4.03 | 93325.4 | 1 |
| Acetylcholine-binding protein CHEMBL6084 | Kd | 3.83 | 3.83 | 147910.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 3.12 | 3.12 | 758577.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 8511.38 | nM | 5.07 | Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell... | 20828128 |
| Acetylcholine-binding protein | Ki | = | 93325.43 | nM | 4.03 | Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B... | 20828128 |
| Acetylcholine-binding protein | Kd | = | 147910.84 | nM | 3.83 | Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov... | 20828128 |
| Unchecked | Kd | = | 758577.58 | nM | 3.12 | Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul... | 20828128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26371436 | 10.1021/acs.jmedchem.5b01146 | Cytochrome P450 3A4 | 4 |
| 20828128 | 10.1021/jm100834y | Acetylcholine-binding protein | 2 |
| 20828128 | 10.1021/jm100834y | Unchecked | 1 |
| 20828128 | 10.1021/jm100834y | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine