Compound Detail
CHEMBL4571632
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COc1c(N2CCN(CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL4571632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXCIONFMKNNVNA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
3.97
ALogP
11
HBA
3
HBD
159.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 22.0 | nM | 7.66 | 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