Compound Detail
CHEMBL4519546
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COc1cc(N2CCN(CC(=O)NCC#N)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4519546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRXHZQRUYDPRRF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
613.1
MW (Da)
3.69
ALogP
10
HBA
3
HBD
169.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC78 CHEMBL4296421 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.62 | 5.5 | 2410.0 | 2 |
| BaF3 CHEMBL614524 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC78 | IC50 | = | 77.0 | nM | 7.11 | Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay | 30927566 |
| KARPAS-299 | IC50 | = | 150.0 | nM | 6.82 | Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay | 30927566 |
| NCI-H2228 | IC50 | = | 230.0 | nM | 6.64 | Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay | 30927566 |
| A549 | IC50 | = | 2410.0 | nM | 5.62 | Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated fo... | 30927566 |
| BaF3 | IC50 | = | 2790.0 | nM | 5.55 | Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... | 30927566 |
| A549 | IC50 | = | 4120.0 | nM | 5.38 | Cytotoxicity against human A549 cells incubated for 72 hrs by MTT assay | 30927566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30927566 | 10.1016/j.ejmech.2019.03.038 | BaF3 | 2 |
| 30927566 | 10.1016/j.ejmech.2019.03.038 | A549 | 2 |
| 30927566 | 10.1016/j.ejmech.2019.03.038 | KARPAS-299 | 1 |
| 30927566 | 10.1016/j.ejmech.2019.03.038 | NCI-H2228 | 1 |
| 30927566 | 10.1016/j.ejmech.2019.03.038 | HCC78 | 1 |
Data from ChEMBL 36 via Core Engine