Compound Detail
CHEMBL4441013
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CS(=O)(=O)Nc1cccc(-n2c3nc(=O)n(-c4ccc(Cl)cc4)c(=O)c-3cc3ccc(C#N)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL4441013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQFPNPYFUVXKEA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.0
MW (Da)
3.54
ALogP
8
HBA
1
HBD
126.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincu... | 30998359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30998359 | 10.1021/acs.jmedchem.9b00274 | Tyrosyl-DNA phosphodiesterase 2 | 1 |
| 30998359 | 10.1021/acs.jmedchem.9b00274 | No relevant target | 1 |
| 30998359 | 10.1021/acs.jmedchem.9b00274 | HepG2 | 1 |
| 30998359 | 10.1021/acs.jmedchem.9b00274 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine