Compound Detail
CHEMBL3335537
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3335537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVQBISWUXRKBAJ-QGZVFWFLSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
16
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.40
ALogP
3
HBA
1
HBD
41.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.16
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.8 | 4.8 | 15700.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 4.33 | 4.33 | 46200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.061 | - | Homo sapiens |
| Fu | 0.039 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 70.0 | nM | 7.16 | Inhibition of human dopamine D4 receptor | 25221667 |
| Unchecked | Ki | = | 70.0 | nM | 7.16 | Inhibition of human dopamine D4.4 receptor | 28489950 |
| D(4) dopamine receptor | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human dopamine D4 receptor | 25221667 |
| D(3) dopamine receptor | Ki | = | 15700.0 | nM | 4.8 | Inhibition of human dopamine D3 receptor | 25221667 |
| D(3) dopamine receptor | Ki | = | 15700.0 | nM | 4.8 | Inhibition of human dopamine D3 receptor | 28489950 |
| Cytochrome P450 2D6 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human CYP2D6 by electrospray ionization | 25221667 |
| D(3) dopamine receptor | IC50 | = | 46200.0 | nM | 4.33 | Inhibition of human dopamine D3 receptor | 25221667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221667 | 10.1021/ml500267c | Plasma | 3 |
| 25221667 | 10.1021/ml500267c | D(1A) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(2) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(3) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | D(4) dopamine receptor | 2 |
| 25221667 | 10.1021/ml500267c | Rattus norvegicus | 2 |
| 25221667 | 10.1021/ml500267c | Cytochrome P450 1A2 | 1 |
| 25221667 | 10.1021/ml500267c | Cytochrome P450 2C9 | 1 |
| 25221667 | 10.1021/ml500267c | Cytochrome P450 2D6 | 1 |
| 25221667 | 10.1021/ml500267c | Cytochrome P450 3A4 | 1 |
| 25221667 | 10.1021/ml500267c | Brain | 1 |
| 25221667 | 10.1021/ml500267c | Nucleic Acid | 1 |
| 28489950 | 10.1021/acs.jmedchem.7b00151 | Unchecked | 1 |
| 28489950 | 10.1021/acs.jmedchem.7b00151 | D(1A) dopamine receptor | 1 |
| 28489950 | 10.1021/acs.jmedchem.7b00151 | D(2) dopamine receptor | 1 |
| 28489950 | 10.1021/acs.jmedchem.7b00151 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine