Compound Detail
CHEMBL4793338
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C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
Basic Information
| ChEMBL ID | CHEMBL4793338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUPJQTWIYRCOHX-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
526.9
MW (Da)
3.36
ALogP
10
HBA
4
HBD
156.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.48 | 9.0267 | 0.3 | 3 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.66 | 4.66 | 22050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.33 | nM | 9.48 | Inhibition of EGFR (unknown origin) by mobility shift assay | 33493830 |
| Epidermal growth factor receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibition of EGFR L858R (unknown origin) by mobility shift assay | 33493830 |
| Epidermal growth factor receptor | IC50 | = | 2.3 | nM | 8.64 | Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay | 33493830 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of HER2 (unknown origin) by mobility shift assay | 33493830 |
| Histone deacetylase 2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of HDAC6 (unknown origin) | 33493830 |
| Histone deacetylase 1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of HDAC1 (unknown origin) | 33493830 |
| NCI-H1975 | IC50 | = | 4450.0 | nM | 5.35 | Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by... | 33493830 |
| A-431 | IC50 | = | 22050.0 | nM | 4.66 | Antiproliferative activity against human A431 cells incubated for 72 hrs by MTT ... | 33493830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33493830 | 10.1016/j.ejmech.2021.113173 | Epidermal growth factor receptor | 3 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | NCI-H1975 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | A-431 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | SK-BR-3 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | NCI-H838 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | Histone deacetylase 2 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | A549 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | Histone deacetylase 1 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | L02 | 1 |
| 33493830 | 10.1016/j.ejmech.2021.113173 | FHC | 1 |
Data from ChEMBL 36 via Core Engine