Compound Detail
CHEMBL4523049
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(N2CCN(C(=O)C3CCOCC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL4523049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPWFGFGYLBVYCN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
629.1
MW (Da)
5.00
ALogP
10
HBA
2
HBD
143.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay | 30927566 |
| HCC78 | IC50 | = | 690.0 | nM | 6.16 | Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay | 30927566 |
| NCI-H2228 | IC50 | = | 920.0 | nM | 6.04 | Cytotoxicity against human NCI-H2228 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