Compound Detail
CHEMBL3103988
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Basic Information
| ChEMBL ID | CHEMBL3103988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGFXDSQLRSWUBO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
248.2
MW (Da)
2.67
ALogP
5
HBA
0
HBD
75.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha4/beta2/alpha5 CHEMBL3038461 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | EC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha4/beta2/alpha5 | EC50 | = | 790.0 | nM | 6.1 | Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK... | 24365158 |
| Neuronal acetylcholine receptor; alpha4/beta2 | EC50 | = | 990.0 | nM | 6.0 | Positive allosteric modulation of alpha4beta2 nACHR (unknown origin) | 24365158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Nicotinic acetylcholine receptor alpha4/beta2/alpha5 | 3 |
| - | 10.6019/CHEMBL5303304 | U2OS | 3 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Nicotinic acetylcholine receptor alpha3/beta4/alpha5 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 24365158 | 10.1016/j.bmcl.2013.11.049 | Nicotinic acetylcholine receptor alpha3/beta2/alpha5 | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
Data from ChEMBL 36 via Core Engine