Compound Detail
CHEMBL3680614
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CC(=O)OC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(Nc3ccnn3C)n2)cc1=O
Basic Information
| ChEMBL ID | CHEMBL3680614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPZQZCWXDNDIMD-HXUWFJFHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
482.9
MW (Da)
3.73
ALogP
9
HBA
1
HBD
103.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.01 | 8.01 | 9.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 9.8 | nM | 8.01 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 9.8 | nM | 8.01 | ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... | - |
Data from ChEMBL 36 via Core Engine