Compound Detail
CHEMBL3675721
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CCn1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)c(C)n1
Basic Information
| ChEMBL ID | CHEMBL3675721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULOBOPPHTKWOKZ-OAQYLSRUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.9
MW (Da)
3.95
ALogP
8
HBA
2
HBD
97.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.24 | 8.1967 | 5.7 | 3 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 5.7 | nM | 8.24 | Enzymatic Assay: Compounds were tested in an enzymatic assay using human ERK-2 (... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 5.7 | nM | 8.24 | ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 7.7 | nM | 8.11 | Inhibition of ERK2 (unknown origin) | 27227380 |
| Mitogen-activated protein kinase 3 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of ERK1 (unknown origin) | 27227380 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ERK in PMA-stimulated human HepG2 cells assessed as inhibition of ... | 27227380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27227380 | 10.1021/acs.jmedchem.6b00389 | Unchecked | 2 |
| 27227380 | 10.1021/acs.jmedchem.6b00389 | Cytochrome P450 3A4 | 1 |
| 27227380 | 10.1021/acs.jmedchem.6b00389 | Mitogen-activated protein kinase 3 | 1 |
| 27227380 | 10.1021/acs.jmedchem.6b00389 | Mitogen-activated protein kinase 1 | 1 |
| 27227380 | 10.1021/acs.jmedchem.6b00389 | Cytochrome P450 | 1 |
Data from ChEMBL 36 via Core Engine