Compound Detail
CHEMBL4451942
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Basic Information
| ChEMBL ID | CHEMBL4451942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHIWQBRKEVPYAV-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
2.95
ALogP
6
HBA
0
HBD
53.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.75 | 6.515 | 180.0 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Homo sapiens |
| CL | 81.67 | mL.min-1.kg-1 | Mus musculus |
| CL | - | - | Homo sapiens |
| CL | 66.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 43.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 66.67 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2b | IC50 | = | 180.0 | nM | 6.75 | Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 ... | 30576906 |
| Adenosine receptor A2b | IC50 | = | 520.0 | nM | 6.28 | Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 ... | 30576906 |
| Cytochrome P450 1A2 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate aft... | 30576906 |
| Cytochrome P450 2C9 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate aft... | 30576906 |
| Cytochrome P450 2C8 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate af... | 30576906 |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 30576906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30576906 | 10.1016/j.ejmech.2018.11.045 | ADMET | 8 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Unchecked | 6 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Adenosine receptor A2b | 3 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Cytochrome P450 3A4 | 2 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Cytochrome P450 2C8 | 1 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Cytochrome P450 2C9 | 1 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Cytochrome P450 2D6 | 1 |
| 30576906 | 10.1016/j.ejmech.2018.11.045 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine