Compound Detail
CHEMBL3421730
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Basic Information
| ChEMBL ID | CHEMBL3421730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWRORBWPLQQFMX-UONOGXRCSA-N |
4
Targets
6
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.4
MW (Da)
4.27
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 8.24 | 8.05 | 5.8 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.07 | 7.995 | 8.6 | 2 |
| D(1A) dopamine receptor CHEMBL265 | EC50 | 6.79 | 6.79 | 162.0 | 1 |
| D(1A) dopamine receptor CHEMBL3071 | EC50 | 6.51 | 6.51 | 312.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 171.47 | ng.hr.mL-1 | Mus musculus |
| AUC | 155.0 | ng.hr.mL-1 | Mus musculus |
| CL | 965.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 43.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 96.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 219.0 | nM | Mus musculus |
| F | 9.0 | % | Mus musculus |
| Fu | 0.051 | - | Mus musculus |
| Fu | 0.055 | - | Mus musculus |
| Fu | 0.711 | - | Mus musculus |
| T1/2 | 0.23 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 5.8 | nM | 8.24 | Positive allosteric modulation of human D1R expressed in HEK293 cells assessed a... | 30525590 |
| Unchecked | EC50 | = | 8.6 | nM | 8.07 | Positive allosteric modulation of dog D1R expressed in HEK293 cells assessed as ... | 30525590 |
| Unchecked | EC50 | = | 12.0 | nM | 7.92 | Positive allosteric modulation of rhesus monkey D1R expressed in HEK293 cells as... | 30525590 |
| D(1A) dopamine receptor | EC50 | = | 13.9 | nM | 7.86 | Positive allosteric modulator activity at human D1 receptor stably expressed in ... | 31532644 |
| D(1A) dopamine receptor | EC50 | = | 162.0 | nM | 6.79 | Positive allosteric modulation of rat D1R expressed in HEK293 cells assessed as ... | 30525590 |
| D(1A) dopamine receptor | EC50 | = | 312.0 | nM | 6.51 | Positive allosteric modulation of mouse D1R expressed in HEK293 cells assessed a... | 30525590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31532644 | 10.1021/acs.jmedchem.9b01234 | ADMET | 15 |
| 30525590 | 10.1021/acs.jmedchem.8b01767 | D(1A) dopamine receptor | 7 |
| 30525590 | 10.1021/acs.jmedchem.8b01767 | Unchecked | 4 |
| 25699154 | 10.1021/ml5005365 | Mus musculus | 2 |
| 31532644 | 10.1021/acs.jmedchem.9b01234 | D(1A) dopamine receptor | 2 |
| 31532644 | 10.1021/acs.jmedchem.9b01234 | No relevant target | 1 |
| 30525590 | 10.1021/acs.jmedchem.8b01767 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine