Compound Detail
CHEMBL4207036
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Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc2C)C3)cn1
Basic Information
| ChEMBL ID | CHEMBL4207036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJKWAQGXAVDGLG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
673.7
MW (Da)
6.22
ALogP
8
HBA
2
HBD
109.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 8.22 | 8.22 | 6.0 | 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 | = | 2.0 | nM | 8.7 | Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay | 30153003 |
| Activated CDC42 kinase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay | 30153003 |
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 | 3 |
| 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