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Compound Detail

CHEMBL440562

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O=C(O)c1nc(-c2ccccc2)nc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440562
Phase Preclinical
Structure Type MOL
InChI Key ZCILTNACHNCSCB-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
1.25
ALogP
5
HBA
3
HBD
103.5
PSA (Ų)
0.72
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 C11H8N2O4
MW 232.19
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.84

Activity Summary

IC50 12 meas. best 5.64
Kd 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 5.64 4.8933 2300.0 6
Unchecked
CHEMBL612545
 Kd 5.64 5.64 2300.0 1
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF
CHEMBL3883316
 IC50 5.41 5.41 3900.0 1
Unchecked
CHEMBL612545
 IC50 5.41 5.41 3900.0 1
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 5.35 5.35 4500.0 1
Ribonuclease H1
CHEMBL5893
 IC50 4.94 4.94 11400.0 1
Flap endonuclease 1
CHEMBL5027
 IC50 4.79 4.79 16400.0 1
Hepatitis C virus
CHEMBL379
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 2300.0 nM 5.64 Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase No... 15481971
RNA-directed RNA polymerase IC50 = 2300.0 nM 5.64 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving man... 16509585
Unchecked Kd = 2300.0 nM 5.64 Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... 39015284
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF IC50 = 3900.0 nM 5.41 Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based i... 26321360
Unchecked IC50 = 3900.0 nM 5.41 Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... 39015284
Tripartite terminase subunit 3 IC50 = 4500.0 nM 5.35 Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Ros... 35377638
Ribonuclease H1 IC50 = 11400.0 nM 4.94 Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay 19791799
Flap endonuclease 1 IC50 = 16400.0 nM 4.79 Inhibition of FEN1 (unknown origin) 26321360
RNA-directed RNA polymerase IC50 = 30000.0 nM 4.52 inhibitory concentration against RNA dependent RNA polymerase Nonstructural prot... 15380204
RNA-directed RNA polymerase IC50 = 30000.0 nM 4.52 Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase No... 15481971
RNA-directed RNA polymerase IC50 = 30000.0 nM 4.52 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase involving mag... 16509585
RNA-directed RNA polymerase IC50 = 30000.0 nM 4.52 Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase 16509585
Hepatitis C virus IC50 = 30000.0 nM 4.52 Inhibition of HCV1b Cdelta55 NS5B polymerase 19800789

Literature References

PubMed DOI Target Context # Activities
35377638 10.1021/acs.jmedchem.2c00203 Tripartite terminase subunit 3 3
16509585 10.1021/jm051064t RNA-directed RNA polymerase 3
15481971 10.1021/jm0494669 RNA-directed RNA polymerase 2
39015284 10.1021/acsmedchemlett.3c00453 Unchecked 2
15481971 10.1021/jm0494669 Rattus norvegicus 2
15481971 10.1021/jm0494669 DNA polymerase I 1
15481971 10.1021/jm0494669 Human immunodeficiency virus type 1 integrase 1
16509585 10.1021/jm051064t No relevant target 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
19800789 10.1016/j.bmcl.2009.06.106 Hepatitis C virus 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 Flap endonuclease 1 1
26321360 10.1016/j.bmcl.2015.08.024 Deoxyribonuclease-1 1
29478802 10.1016/j.bmc.2018.02.017 Human immunodeficiency virus type 1 reverse transcriptase 1
15481971 10.1021/jm0494669 Human immunodeficiency virus type 1 reverse transcriptase 1
15380204 10.1016/j.bmcl.2004.07.075 RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine