Compound Detail
CHEMBL1243283
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CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNCc1cn(CCF)nn1
Basic Information
| ChEMBL ID | CHEMBL1243283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLNCBERXTZFKGL-ONEGZZNKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
567.0
MW (Da)
4.89
ALogP
9
HBA
3
HBD
129.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.74 | 8.2 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.81 | nM | 8.74 | Inhibition of EGFR | 20797871 |
| Epidermal growth factor receptor | IC50 | = | 21.97 | nM | 7.66 | Inhibition of EGFR autophosphorylation in human A431 cells | 20797871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20797871 | 10.1016/j.bmc.2010.08.004 | ADMET | 7 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Plasma | 3 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Liver | 3 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Duodenum | 2 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Stomach | 2 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Epidermal growth factor receptor | 2 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Colon | 2 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Jejunum | 2 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Kidney | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Spleen | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Lung | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Heart | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Bone | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Blood | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Muscle | 1 |
| 20797871 | 10.1016/j.bmc.2010.08.004 | Brain | 1 |
Data from ChEMBL 36 via Core Engine