Compound Detail
CHEMBL4464463
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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNc4ccc(S(=O)(=O)Nc5nc(C)cc(C)n5)cc4)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL4464463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUBMSPWXSHZTRU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
3.26
ALogP
10
HBA
3
HBD
149.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 5.0 | nM | 8.3 | 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