Compound Detail
CHEMBL3421836
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Basic Information
| ChEMBL ID | CHEMBL3421836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBKZBAUOKUPKIJ-GOEBONIOSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
4.36
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 8.44 | 7.78 | 3.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 779.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 3.66 | nM | 8.44 | Positive allosteric modulation of human D1R expressed in HEK293 cells assessed a... | 30525590 |
| D(1A) dopamine receptor | EC50 | = | 76.0 | nM | 7.12 | Positive allosteric modulator activity at human D1 receptor stably expressed in ... | 31532644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25699154 | 10.1021/ml5005365 | Mus musculus | 2 |
| 31532644 | 10.1021/acs.jmedchem.9b01234 | ADMET | 2 |
| 31532644 | 10.1021/acs.jmedchem.9b01234 | D(1A) dopamine receptor | 2 |
| 30525590 | 10.1021/acs.jmedchem.8b01767 | D(1A) dopamine receptor | 2 |
| 31532644 | 10.1021/acs.jmedchem.9b01234 | No relevant target | 1 |
| 30525590 | 10.1021/acs.jmedchem.8b01767 | Mus musculus | 1 |
| 30525590 | 10.1021/acs.jmedchem.8b01767 | ADMET | 1 |
| 35175768 | 10.1021/acs.jmedchem.1c01887 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine