Compound Detail
CHEMBL5081862
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CC12CC3CC(NC(=O)N[C@H]4CC[C@H](Oc5ccc(C(=O)O)cc5)CC4)(CC(C1)c1ccccc13)C2
Basic Information
| ChEMBL ID | CHEMBL5081862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHQKXHKEINKVMR-XHGGZPDSSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
5.98
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL5669 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Bifunctional epoxide hydrolase 2 CHEMBL4140 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2260.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2323.0 | ng.hr.mL-1 | Mus musculus |
| CL | 21.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3294.93 | nM | Mus musculus |
| T1/2 | 1.17 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 2.18 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins ... | 33945278 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
| Bifunctional epoxide hydrolase 2 | IC50 | = | 9.9 | nM | 8.0 | Inhibition of mouse recombinant sEH using CMNPC as substrate incubated for 5 min... | 33945278 |
| Cytochrome P450 2C19 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human recombinant CYP2C19 preincubated for 5 mins in presence of N... | 33945278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33945278 | 10.1021/acs.jmedchem.0c01601 | ADMET | 13 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Bifunctional epoxide hydrolase 2 | 3 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome P450 3A4 | 2 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | No relevant target | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | SH-SY5Y | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome c oxidase subunit 2 | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome P450 1A2 | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome P450 2C9 | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome P450 2C19 | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Cytochrome P450 2D6 | 1 |
| 33945278 | 10.1021/acs.jmedchem.0c01601 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine