Compound Detail
CHEMBL5195838
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C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(CC(F)(F)c4ccccc4)nn3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5195838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGJMHKMYSDYOFP-MRXNPFEDSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
2.81
ALogP
9
HBA
1
HBD
120.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.58
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 7 CHEMBL3530 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 7 CHEMBL3530 | EC50 | 6.58 | 6.58 | 265.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 308.1 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 10.6 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 7 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) (un... | 35912476 |
| Dual specificity mitogen-activated protein kinase kinase 7 | EC50 | = | 265.0 | nM | 6.58 | Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) in ... | 35912476 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35912476 | 10.1021/acs.jmedchem.1c02206 | ADMET | 7 |
| 35912476 | 10.1021/acs.jmedchem.1c02206 | Dual specificity mitogen-activated protein kinase kinase 7 | 4 |
| 35912476 | 10.1021/acs.jmedchem.1c02206 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine