Compound Detail
CHEMBL4114404
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Cc1nn(C)cc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
Basic Information
| ChEMBL ID | CHEMBL4114404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OALGIVXCUSEONF-HXUWFJFHSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
3.47
ALogP
8
HBA
2
HBD
97.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 8.51 | 8.37 | 3.1 | 2 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 95.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 3.1 | nM | 8.51 | ERK-2 Enzymatic Assay: Compounds were tested in an enzymatic assay using human E... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of ERK2 (unknown origin) | 27227380 |
| Mitogen-activated protein kinase 3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of ERK1 (unknown origin) | 27227380 |
| Unchecked | IC50 | = | 64.0 | nM | 7.19 | 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 | ADMET | 2 |
| 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