Compound Detail
CHEMBL3934556
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CCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
Basic Information
| ChEMBL ID | CHEMBL3934556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCGVPGNGDHPTCX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
807.9
MW (Da)
6.68
ALogP
11
HBA
2
HBD
137.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human COLO205 cells assessed as cell growth inhibition afte... | - |
| Epidermal growth factor receptor | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of recombinant human full length EGFR expressed in baculovirus expres... | - |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of recombinant human full length ErbB2 expressed in baculovirus expre... | - |
Data from ChEMBL 36 via Core Engine