Compound Detail
CHEMBL3608460
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O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3608460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJEBSDJGFJFHTM-MIZPHKNDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.85
ALogP
7
HBA
3
HBD
103.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.65 | 7.605 | 2.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 2.26 | nM | 8.65 | Inhibition of ERK2 (unknown origin) | 26259804 |
| Mitogen-activated protein kinase 1 | IC50 | = | 278.0 | nM | 6.56 | Inhibition of ERK2 in human A375 cells assessed as phosphorylated FRA level | 26259804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26259804 | 10.1016/j.bmcl.2015.07.091 | Mitogen-activated protein kinase 1 | 2 |
| 26259804 | 10.1016/j.bmcl.2015.07.091 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine