Compound Detail
CHEMBL21640
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Basic Information
| ChEMBL ID | CHEMBL21640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRYCIFUZSUMAAY-UHFFFAOYSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
223.3
MW (Da)
3.12
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.37
Ki 3 meas. best 5.45
Kd 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | Kd | 8.89 | 8.89 | 1.3 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.45 | 5.45 | 3570.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 4.44 | 4.44 | 36620.0 | 1 |
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 4.09 | 4.09 | 82100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | Kd | = | 1.3 | nM | 8.89 | Dissociation constant was reported | 10937721 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of [3H]- N-allylnormetazocine ([3H]NANM) binding to sigma receptor | 2542555 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of [3H]1-[1-(2-thienyl) piperidine ([3H]TCP) binding to phencyclidine... | 2542555 |
| D(2) dopamine receptor | Ki | = | 3570.0 | nM | 5.45 | The compound has been evaluated for its binding affinity towards Dopamine recept... | 10937721 |
| Sodium-dependent dopamine transporter | Ki | = | 36620.0 | nM | 4.44 | The compound has been evaluated for its binding affinity towards Dopamine transp... | 10937721 |
| Solute carrier family 22 member 1 | IC50 | = | 82100.0 | nM | 4.09 | Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptak... | 28230985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28230985 | 10.1021/acs.jmedchem.6b01317 | Solute carrier family 22 member 1 | 3 |
| 2542555 | 10.1021/jm00126a016 | Glutamate receptor ionotropic, NMDA 2C | 2 |
| 2542555 | 10.1021/jm00126a016 | Lysosomal Pro-X carboxypeptidase | 1 |
| 2542555 | 10.1021/jm00126a016 | Sigma non-opioid intracellular receptor 1 | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | D(1A) dopamine receptor | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | D(2) dopamine receptor | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | Sodium-dependent dopamine transporter | 1 |
| 10937721 | 10.1016/s0960-894x(00)00326-7 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine