Compound Detail
CHEMBL4748915
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Basic Information
| ChEMBL ID | CHEMBL4748915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CITBEZAJPJRZNL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
323.8
MW (Da)
4.78
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.42
EC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.42 | 6.42 | 380.0 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.86 | 5.86 | 1380.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | EC50 | = | 350.0 | nM | 6.46 | Agonist activity at muscarinic M1 receptor (unknown origin) expressed in CHO cel... | 33691168 |
| D(1A) dopamine receptor | Ki | = | 380.0 | nM | 6.42 | Binding affinity to human dopamine D1 receptor | 32976928 |
| D(1A) dopamine receptor | Ki | = | 380.0 | nM | 6.42 | Antagonist activity at human D1 receptor expressed in CHO cells assessed as inhi... | 33691168 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 640.0 | nM | 6.19 | Agonist activity at muscarinic M3 receptor (unknown origin) expressed in CHO cel... | 33691168 |
| D(2) dopamine receptor | Ki | = | 1380.0 | nM | 5.86 | Binding affinity to human dopamine D2 receptor | 32976928 |
| D(2) dopamine receptor | Ki | = | 1387.0 | nM | 5.86 | 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 | Muscarinic acetylcholine receptor M1 | 2 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | ADMET | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | Unchecked | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | D(2) dopamine receptor | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | D(1A) dopamine 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine