Compound Detail
CHEMBL4214863
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CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)c5cccc(C(F)(F)F)c5)ccc3C)C4)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4214863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWFZRGVIOWEPRA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
5.91
ALogP
8
HBA
2
HBD
109.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay | 30153003 |
| Activated CDC42 kinase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay | 30153003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153003 | 10.1021/acs.jmedchem.8b00882 | ADMET | 4 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | OCI-AML-3 | 2 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Activated CDC42 kinase 1 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Mitogen-activated protein kinase kinase kinase kinase 2 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | BaF3 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Unchecked | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | U-937 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Cytochrome P450 1A2 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Cytochrome P450 2C9 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Cytochrome P450 2D6 | 1 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine