Compound Detail
CHEMBL4445053
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COc1cc(N2CCN(CC(=O)O)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4445053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIRFDLQBMKZZGQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.0
MW (Da)
4.13
ALogP
9
HBA
3
HBD
154.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H2228 CHEMBL1075536 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H2228 | IC50 | = | 1710.0 | nM | 5.77 | Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay | 30927566 |
| HCC78 | IC50 | = | 2510.0 | nM | 5.6 | Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay | 30927566 |
| KARPAS-299 | IC50 | = | 3270.0 | nM | 5.49 | Cytotoxicity against human KARPAS299 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