Compound Detail
CHEMBL2312884
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CC(C)(C)OC(=O)NCCCn1c2c(c3ccc(NC(=O)CCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2
Basic Information
| ChEMBL ID | CHEMBL2312884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQNNJEODEFTGHX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
3.93
ALogP
7
HBA
3
HBD
143.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-st... | 23259865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23259865 | 10.1021/jm3014458 | Tyrosyl-DNA phosphodiesterase 1 | 1 |
Data from ChEMBL 36 via Core Engine