Compound Detail
CHEMBL2297684
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Basic Information
| ChEMBL ID | CHEMBL2297684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMANELLSWUVZNL-XVNBXDOJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
2.70
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.6
IC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 CHEMBL2622 | IC50 | 5.27 | 5.27 | 5390.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 4.6 | 4.425 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member B1 | IC50 | = | 5390.0 | nM | 5.27 | Inhibition of Rattus norvegicus (rat) lens aldose reductase | - |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 25000.0 | nM | 4.6 | Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte... | 25232969 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 56000.0 | nM | 4.25 | Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte... | 25232969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Neuronal acetylcholine receptor subunit alpha-7 | 7 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | ADMET | 2 |
| - | 10.1007/s00044-012-0367-5 | Aldo-keto reductase family 1 member B1 | 1 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | HEK293 | 1 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Atrium | 1 |
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Ileum | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MCF7 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine