Compound Detail
CHEMBL4521151
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COC(=O)c1cccc(-n2c(=O)nc3n(-c4ccc(O)cc4)c4cc(C#N)ccc4cc-3c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL4521151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNOQRYVWCXYEKN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
3.01
ALogP
9
HBA
1
HBD
127.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 38.0 | nM | 7.42 | 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 |
Data from ChEMBL 36 via Core Engine