Compound Detail
CHEMBL3680617
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O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](COP(=O)(O)O)c1ccc(Cl)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3680617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYJAHNDDTXRGGP-HXUWFJFHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.9
MW (Da)
3.39
ALogP
8
HBA
3
HBD
135.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 6.6 | 6.6 | 249.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 249.1 | nM | 6.6 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 249.1 | nM | 6.6 | ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... | - |
Data from ChEMBL 36 via Core Engine