Compound Detail
CHEMBL4753913
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COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)N(C(=O)Cc3nc4c(c(C)nn4-c4ccccc4)c(=O)[nH]3)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4753913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGKMDRBWPANQRX-LFVJCYFKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.0
MW (Da)
3.98
ALogP
8
HBA
2
HBD
134.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.89 | 7.89 | 12.9 | 1 |
| WI-38 CHEMBL614391 | IC50 | 7.26 | 7.26 | 54.9 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.64 | 6.64 | 226.7 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.06 | 6.06 | 865.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 6.5 | nM | 8.19 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 33545637 |
| HCT-116 | IC50 | = | 12.9 | nM | 7.89 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33545637 |
| WI-38 | IC50 | = | 54.9 | nM | 7.26 | Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... | 33545637 |
| Epidermal growth factor receptor | IC50 | = | 226.7 | nM | 6.64 | Inhibition of EGFR T790M mutant (unknown origin) | 33545637 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 865.7 | nM | 6.06 | Inhibition of HER2 (unknown origin) | 33545637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33545637 | 10.1016/j.ejmech.2021.113222 | MCF7 | 16 |
| 33545637 | 10.1016/j.ejmech.2021.113222 | Mus musculus | 14 |
| 33545637 | 10.1016/j.ejmech.2021.113222 | Epidermal growth factor receptor | 2 |
| 33545637 | 10.1016/j.ejmech.2021.113222 | Receptor tyrosine-protein kinase erbB-2 | 2 |
| 33545637 | 10.1016/j.ejmech.2021.113222 | HCT-116 | 1 |
| 33545637 | 10.1016/j.ejmech.2021.113222 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine