Compound Detail
CHEMBL4112455
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Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(S(C)(=O)=O)c3)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4112455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTTFTNXPQKVUJN-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
3.05
ALogP
8
HBA
3
HBD
140.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 9.53 | 9.53 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 0.296 | nM | 9.53 | Kinase Assay (New): Compound potency against activated ERK2 is determined using ... | - |
Data from ChEMBL 36 via Core Engine