Compound Detail
CHEMBL4593464
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Basic Information
| ChEMBL ID | CHEMBL4593464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAIPLWPUQXJMMT-WYPWOVKWSA-N |
5
Targets
6
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
6.04
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 9.4 | 9.01 | 0.4 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21312.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 24940.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 263006.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 38090.64 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7200.0 | nM | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate p... | 30503633 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... | 30503633 |
| Cytochrome P450 3A4 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 30503633 |
| Cytochrome P450 2C9 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 30503633 |
| Cytochrome P450 2C19 | IC50 | = | 4.6 | nM | 8.34 | Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... | 30503633 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... | 30503633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503633 | 10.1016/j.bmcl.2018.11.048 | ADMET | 32 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Fatty-acid amide hydrolase 1 | 7 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Cytochrome P450 3A4 | 2 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Cytochrome P450 1A2 | 1 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Cytochrome P450 2C9 | 1 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Cytochrome P450 2C19 | 1 |
| 30503633 | 10.1016/j.bmcl.2018.11.048 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine