Compound Detail
CHEMBL4114358
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CS(=O)(=O)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL4114358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEDSXDAIXHGHOF-JOCHJYFZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
2.63
ALogP
8
HBA
3
HBD
144.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 10.46 | 10.175 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 0.0345 | nM | 10.46 | ERK2 (20 pM) Kinase Assay: Compound potency against activated ERK2 was determine... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 0.129 | nM | 9.89 | Kinase Assay (New): Compound potency against activated ERK2 is determined using ... | - |
Data from ChEMBL 36 via Core Engine