Compound Detail
CHEMBL3426222
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CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4nn(C(C)C)c5ncnc(N)c45)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL3426222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBKLDPNZXURLIL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
604.7
MW (Da)
5.11
ALogP
8
HBA
2
HBD
105.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human Src | 25835317 |
| MDA-MB-231 | IC50 | = | 56.0 | nM | 7.25 | Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 72 ... | 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