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Compound Detail

CHEMBL2420480

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N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(-c4nnn[nH]4)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420480
Phase Preclinical
Structure Type MOL
InChI Key NDVGJTJBERLSGL-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
1.23
ALogP
8
HBA
2
HBD
146.0
PSA (Ų)
0.44
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 C19H10N8O2
MW 382.34
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 7.39
EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 EC50 7.4 7.4 40.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 7.39 6.81 41.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosyl-DNA phosphodiesterase 2 EC50 = 40.0 nM 7.4 Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub... 23859074
Tyrosyl-DNA phosphodiesterase 2 IC50 = 41.0 nM 7.39 Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincu... 30998359
Tyrosyl-DNA phosphodiesterase 2 IC50 = 590.0 nM 6.23 Inhibition of TDP2 (unknown origin) using 5'-Y-TCCGTTGAAGCCTGCTTT-3' as substrat... 23859074

Literature References

PubMed DOI Target Context # Activities
23859074 10.1021/jm400568p Tyrosyl-DNA phosphodiesterase 2 3
23859074 10.1021/jm400568p Tyrosyl-DNA phosphodiesterase 1 2
23859074 10.1021/jm400568p DNA repair nuclease/redox regulator APEX1 2
23859074 10.1021/jm400568p No relevant target 2
23859074 10.1021/jm400568p Caco-2 2
29677635 10.1016/j.ejmech.2018.04.024 Tyrosyl-DNA phosphodiesterase 2 2
30998359 10.1021/acs.jmedchem.9b00274 Unchecked 2
25909279 10.1021/acs.jmedchem.5b00303 Tyrosyl-DNA phosphodiesterase 2 1
30998359 10.1021/acs.jmedchem.9b00274 No relevant target 1
30998359 10.1021/acs.jmedchem.9b00274 Tyrosyl-DNA phosphodiesterase 2 1
30998359 10.1021/acs.jmedchem.9b00274 HepG2 1
30998359 10.1021/acs.jmedchem.9b00274 HeLa 1

Data from ChEMBL 36 via Core Engine