Compound Detail
CHEMBL1671916
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Basic Information
| ChEMBL ID | CHEMBL1671916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYWCKSHSBGMFFR-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.96
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.85
Ki 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | ml/min | Rattus norvegicus |
| CL | 0.5 | L/min | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in hig... | 21210664 |
| Cytochrome P450 3A4 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of recombinant CYP3A4 after 30 mins | 21210664 |
| Cytochrome P450 2C19 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of recombinant CYP2C19 after 45 mins | 21210664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21210664 | 10.1021/jm1008659 | Liver microsomes | 2 |
| 21210664 | 10.1021/jm1008659 | Caco-2 | 2 |
| 21210664 | 10.1021/jm1008659 | Adenosine receptor A2a | 1 |
| 21210664 | 10.1021/jm1008659 | Cytochrome P450 2D6 | 1 |
| 21210664 | 10.1021/jm1008659 | Cytochrome P450 2C9 | 1 |
| 21210664 | 10.1021/jm1008659 | Cytochrome P450 1A2 | 1 |
| 21210664 | 10.1021/jm1008659 | Cytochrome P450 2C19 | 1 |
| 21210664 | 10.1021/jm1008659 | Cytochrome P450 3A4 | 1 |
| 21210664 | 10.1021/jm1008659 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine