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Compound Detail

CHEMBL3794550

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C=CC(=O)Nc1cccc(-c2ccc3c(c2)C(=O)NC(=O)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794550
Phase Preclinical
Structure Type MOL
InChI Key AONSSEGVBNBUJM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
2.29
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O3
MW 306.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosyl-DNA phosphodiesterase 2 IC50 = 11000.0 nM 4.96 Inhibition of recombinant human TDP2 using 18-mer single stranded oligonucleotid... 26910725

Literature References

PubMed DOI Target Context # Activities
26910725 10.1021/acs.jmedchem.5b01973 Tyrosyl-DNA phosphodiesterase 2 1
26910725 10.1021/acs.jmedchem.5b01973 Tyrosyl-DNA phosphodiesterase 1 1

Data from ChEMBL 36 via Core Engine