Compound Detail
CHEMBL4743509
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C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OC(c5ccccc5)c5ccccc5)cc4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4743509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNWMWIVFQFTJOX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
711.9
MW (Da)
9.08
ALogP
7
HBA
3
HBD
98.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.19 | 6.885 | 6.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin... | 32931277 |
| Unchecked | IC50 | = | 6.4 | nM | 8.19 | Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... | 32931277 |
| Unchecked | IC50 | = | 2629.0 | nM | 5.58 | 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