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Compound Detail

CHEMBL2170134

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O=C1NC(=S)/C(=C/c2cccc(C(=O)O)c2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170134
Phase Preclinical
Structure Type MOL
InChI Key UUFLBARTDSQQLO-YVMONPNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
2.51
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H7NO3S2
MW 265.32
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosyl-DNA phosphodiesterase 1
CHEMBL1075138
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosyl-DNA phosphodiesterase 1 IC50 = 15000.0 nM 4.82 Inhibition of human recombinant Tdp1 assessed as conversion of 14-mer 5'-32P-lab... 23006064

Literature References

PubMed DOI Target Context # Activities
23006064 10.1021/jm3008773 Tyrosyl-DNA phosphodiesterase 1 1

Data from ChEMBL 36 via Core Engine