Compound Detail
CHEMBL4873426
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Basic Information
| ChEMBL ID | CHEMBL4873426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHWINCTXRNCCKY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
4.57
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.02
EC50 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.02 | 7.02 | 95.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.35 | 6.35 | 447.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 95.0 | nM | 7.02 | Antagonist activity at human D1 receptor expressed in CHO cells assessed as inhi... | 33691168 |
| Muscarinic acetylcholine receptor M1 | EC50 | = | 310.0 | nM | 6.51 | Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cel... | 33691168 |
| D(2) dopamine receptor | Ki | = | 447.0 | nM | 6.35 | Antagonist activity at human D2 receptor expressed in CHO cells assessed as inhi... | 33691168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33691168 | 10.1016/j.bmcl.2021.127911 | ADMET | 4 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | Muscarinic acetylcholine receptor M1 | 2 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | Histamine H1 receptor | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | D(1A) dopamine receptor | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | Muscarinic acetylcholine receptor M2 | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | Muscarinic acetylcholine receptor M3 | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | Muscarinic acetylcholine receptor M4 | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | D(2) dopamine receptor | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | 5-hydroxytryptamine receptor 2A | 1 |
| 33691168 | 10.1016/j.bmcl.2021.127911 | 5-hydroxytryptamine receptor 6 | 1 |
Data from ChEMBL 36 via Core Engine