Compound Detail
CHEMBL4783641
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C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
Basic Information
| ChEMBL ID | CHEMBL4783641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATEKSUDRIVWTTK-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
555.0
MW (Da)
4.14
ALogP
10
HBA
4
HBD
156.2
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.36 | 8.6833 | 0.4 | 3 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.38 | 5.38 | 4180.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.81 | 4.81 | 15570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.44 | nM | 9.36 | Inhibition of EGFR (unknown origin) by mobility shift assay | 33493830 |
| Epidermal growth factor receptor | IC50 | = | 1.2 | nM | 8.92 | Inhibition of EGFR L858R (unknown origin) by mobility shift assay | 33493830 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of HER2 (unknown origin) by mobility shift assay | 33493830 |
| Epidermal growth factor receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay | 33493830 |
| Histone deacetylase 2 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of HDAC6 (unknown origin) | 33493830 |
| Histone deacetylase 1 | IC50 | = | 132.0 | nM | 6.88 | Inhibition of HDAC1 (unknown origin) | 33493830 |
| NCI-H1975 | IC50 | = | 4180.0 | nM | 5.38 | Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by... | 33493830 |
| A-431 | IC50 | = | 15570.0 | nM | 4.81 | 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