Compound Detail
CHEMBL5186248
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CN1CCC(Cc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL5186248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSXWVGKWFWOEKW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
5.22
ALogP
4
HBA
2
HBD
78.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 7 CHEMBL5332 | IC50 | 8.22 | 7.865 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| F | 9.0 | % | Mus musculus |
| T1/2 | 1.133 | hr | Mus musculus |
| T1/2 | 4.383 | hr | Mus musculus |
| Vd | 1.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 7 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrat... | 35468293 |
| Mitogen-activated protein kinase 7 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of ERK5 phosphorylation in human HeLa cells incubated for 1 hr by Wes... | 35468293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35468293 | 10.1021/acs.jmedchem.1c01756 | ADMET | 8 |
| 35468293 | 10.1021/acs.jmedchem.1c01756 | Mitogen-activated protein kinase 7 | 2 |
Data from ChEMBL 36 via Core Engine