Compound Detail
CHEMBL4213673
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Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
Basic Information
| ChEMBL ID | CHEMBL4213673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBZFRTJWEIHFPF-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
5.42
ALogP
7
HBA
2
HBD
108.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Kd 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Mitogen-activated protein kinase 3 CHEMBL3385 | Kd | 7.01 | 7.01 | 98.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.67 | 6.67 | 212.0 | 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 | = | 5.0 | nM | 8.3 | Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay | 30153003 |
| Activated CDC42 kinase 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay | 30153003 |
| Mitogen-activated protein kinase 3 | Kd | = | 98.0 | nM | 7.01 | Binding affinity to ERK1 (unknown origin) by surface plasmon resonance assay | 32203790 |
| Unchecked | Kd | = | 212.0 | nM | 6.67 | Binding affinity to RasGAP (unknown origin) by surface plasmon resonance assay | 32203790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Activated CDC42 kinase 1 | 5 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | Mitogen-activated protein kinase kinase kinase kinase 2 | 5 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | ADMET | 4 |
| 30153003 | 10.1021/acs.jmedchem.8b00882 | OCI-AML-3 | 2 |
| 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 |
| 32203790 | 10.1016/j.ejmech.2020.112238 | Mitogen-activated protein kinase 3 | 1 |
| 32203790 | 10.1016/j.ejmech.2020.112238 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine