Compound Detail
CHEMBL4581088
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C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL4581088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKAJNPCKXKPZBT-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
15
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.21
ALogP
10
HBA
1
HBD
137.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.1 | 5.1 | 8006.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 154.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 124.0 | mL.min-1.g-1 | Mus musculus |
| CL | 124.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of N-terminal His-tagged MKK7 beta1 S273D/T275D double mutant (unknow... | 30768270 |
| Epidermal growth factor receptor | IC50 | = | 8006.0 | nM | 5.1 | Inhibition of wild type EGFR (unknown origin) by HTRF assay | 30768270 |
Literature References
Data from ChEMBL 36 via Core Engine