Compound Detail
CHEMBL3674729
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N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3674729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMOAJNNZXGCJHX-KDURUIRLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
2.70
ALogP
8
HBA
2
HBD
110.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.8 | 7.425 | 15.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 15.9 | nM | 7.8 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
| Mitogen-activated protein kinase 8 | IC50 | = | 88.4 | nM | 7.05 | In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-A... | - |
Data from ChEMBL 36 via Core Engine