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Compound Detail

CHEMBL183852

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O=c1[nH]c2ccccc2c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183852
Phase Preclinical
Structure Type MOL
InChI Key TZZSQUATPYDROZ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
-0.07
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H6N2O3
MW 178.15
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.30

Activity Summary

IC50 6 meas. best 10.1
Ki 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Flap endonuclease 1
CHEMBL5027
 IC50 10.1 7.7467 0.1 3
DNA excision repair protein ERCC-5
CHEMBL4736
 IC50 9.8 9.8 0.2 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.98 6.98 104.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.32 6.32 480.0 1
Ribonuclease H1
CHEMBL5893
 IC50 5.23 5.23 5900.0 1
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF
CHEMBL3883316
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Flap endonuclease 1 IC50 = 0.079 nM 10.1 Inhibitory concentration against the Flap endonuclease-1 15603939
DNA excision repair protein ERCC-5 IC50 = 0.16 nM 9.8 Inhibitory concentration against the xeroderma pigmentosum G 15603939
Carbonic anhydrase 12 Ki = 104.2 nM 6.98 Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... 28658574
Flap endonuclease 1 IC50 = 241.0 nM 6.62 Enzymatic Assay: Fluorogenic biochemical assays used recombinant full-length FEN... -
Flap endonuclease 1 IC50 = 300.0 nM 6.52 Inhibition of FEN1 (unknown origin) 26321360
Carbonic anhydrase 9 Ki = 480.0 nM 6.32 Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... 28658574
Ribonuclease H1 IC50 = 5900.0 nM 5.23 Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay 19791799
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF IC50 = 18100.0 nM 4.74 Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based i... 26321360

Literature References

PubMed DOI Target Context # Activities
15603939 10.1016/j.bmcl.2004.10.086 Flap endonuclease 1 1
15603939 10.1016/j.bmcl.2004.10.086 DNA excision repair protein ERCC-5 1
19791799 10.1021/jm900597q Ribonuclease H1 1
19791799 10.1021/jm900597q Human immunodeficiency virus type 1 reverse transcriptase 1
19791799 10.1021/jm900597q Human immunodeficiency virus 1
26321360 10.1016/j.bmcl.2015.08.024 Flap endonuclease 1 1
26321360 10.1016/j.bmcl.2015.08.024 DNA excision repair protein ERCC-1/DNA repair endonuclease XPF 1
26321360 10.1016/j.bmcl.2015.08.024 Deoxyribonuclease-1 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 9 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 12 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 1 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine