Compound Detail
CHEMBL4457160
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COc1ccc2c(c1)Oc1nc(-c3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C(=O)O)cc3)c1C2
Basic Information
| ChEMBL ID | CHEMBL4457160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACGGYPIZLOPSHJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.59
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 12100.0 | nM | 4.92 | Inhibition of recombinant TDP1 (unknown origin) using 5'-32P-labeled N14Y DNA su... | 27687971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687971 | 10.1016/j.bmc.2016.09.045 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine