Compound Detail
CHEMBL4211976
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Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)ccc2C)C3)cn1
Basic Information
| ChEMBL ID | CHEMBL4211976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHBDADSLOSGAHB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
5.83
ALogP
8
HBA
2
HBD
109.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330 | IC50 | 8.0 | 8.0 | 10.0 | 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 | = | 10.0 | nM | 8.0 | 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 | 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 |
Data from ChEMBL 36 via Core Engine