Compound Detail
CHEMBL4740834
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C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4740834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDNGPBPCFVWBAL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.0
MW (Da)
6.86
ALogP
5
HBA
3
HBD
91.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.34 | 6.91 | 46.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin... | 32931277 |
| Unchecked | IC50 | = | 46.0 | nM | 7.34 | Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... | 32931277 |
| Unchecked | IC50 | = | 135.0 | nM | 6.87 | Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B... | 32931277 |
| Unchecked | IC50 | = | 305.0 | nM | 6.52 | Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781... | 32931277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32931277 | 10.1021/acs.jmedchem.0c00870 | Unchecked | 3 |
| 32931277 | 10.1021/acs.jmedchem.0c00870 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine