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Compound Detail

CHEMBL188448

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O=C(O)c1nc(-c2ccc(Cl)cc2)nc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188448
Phase Preclinical
Structure Type MOL
InChI Key XNDKQQKHTBDWNQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

266.6
MW (Da)
1.91
ALogP
5
HBA
3
HBD
103.5
PSA (Ų)
0.77
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 C11H7ClN2O4
MW 266.64
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.07

Activity Summary

IC50 7 meas. best 5.85
Kd 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.96 5.96 1100.0 1
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 5.85 4.9767 1400.0 3
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2100.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.35 4.8767 4500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1100.0 nM 5.96 Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... 39015284
RNA-directed RNA polymerase IC50 = 1400.0 nM 5.85 Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase No... 15481971
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... 39015284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4500.0 nM 5.35 Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-... 29478802
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 23000.0 nM 4.64 Inhibitory concentration required to inhibit HIV-RT is determined 15481971
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 23000.0 nM 4.64 Inhibition of HIV1 reverse transcriptase 29478802
RNA-directed RNA polymerase IC50 = 29000.0 nM 4.54 Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase No... 15481971
RNA-directed RNA polymerase IC50 = 29000.0 nM 4.54 Inhibition of HCV NS5B Cdelta55 RNA dependent RNA polymerase expressed in Escher... 29478802

Literature References

PubMed DOI Target Context # Activities
15481971 10.1021/jm0494669 RNA-directed RNA polymerase 2
29478802 10.1016/j.bmc.2018.02.017 Human immunodeficiency virus type 1 reverse transcriptase 2
39015284 10.1021/acsmedchemlett.3c00453 Unchecked 2
15481971 10.1021/jm0494669 Human immunodeficiency virus type 1 reverse transcriptase 1
15481971 10.1021/jm0494669 Human immunodeficiency virus type 1 integrase 1
15481971 10.1021/jm0494669 DNA polymerase I 1
29478802 10.1016/j.bmc.2018.02.017 RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine