Compound Detail
CHEMBL3426223
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL3426223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQHHFQYORJNANG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
4.08
ALogP
9
HBA
3
HBD
125.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.75 | 5.75 | 1772.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human Src | 25835317 |
| MDA-MB-231 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 72 ... | 25835317 |
| HepG2 | IC50 | = | 1772.0 | nM | 5.75 | Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b... | 25835317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25835317 | 10.1021/acs.jmedchem.5b00270 | HepG2 | 1 |
| 25835317 | 10.1021/acs.jmedchem.5b00270 | MDA-MB-231 | 1 |
| 25835317 | 10.1021/acs.jmedchem.5b00270 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine