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Compound Detail

CHEMBL51613

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Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51613
Phase Preclinical
Structure Type MOL
InChI Key RZBANNTZMKJFNR-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

296.1
MW (Da)
3.06
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.68
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 C11H7Cl2N5O
MW 296.12
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.33

Activity Summary

IC50 12 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA helicase/primase complex protein
CHEMBL4380
 IC50 6.06 5.145 880.0 2
HEL
CHEMBL613888
 IC50 4.92 4.6867 12000.0 3
Thymidine kinase
CHEMBL1820
 IC50 4.52 4.26 30000.0 2
Thymidine kinase
CHEMBL3415
 IC50 4.52 4.52 30199.5 1
DNA polymerase alpha catalytic subunit
CHEMBL1828
 IC50 4.34 4.34 46000.0 1
Thymidine kinase
CHEMBL1795127
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA helicase/primase complex protein IC50 = 880.0 nM 6.06 Inhibition against DNA-Dependent GTPase activity of HSV-1 helicase-primase in HS... 7752206
HEL IC50 = 12000.0 nM 4.92 Inhibition of human CMV DNA synthesis in CMV-infected HEL cells. 7752205
HEL IC50 = 12000.0 nM 4.92 Inhibitory activity against HCMV DNA synthesis in virus infected cells 7752205
Thymidine kinase IC50 = 30199.52 nM 4.52 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells 1323680
Thymidine kinase IC50 = 30000.0 nM 4.52 Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... 2153203
DNA polymerase alpha catalytic subunit IC50 = 46000.0 nM 4.34 Inhibition against DNA polymerase by direct assay with activated DNA and 25 uM d... 7752206
DNA helicase/primase complex protein IC50 = 59000.0 nM 4.23 Inhibition against Primase by coupled primase-DNA polymerase-I assay with the tw... 7752206
HEL IC50 = 60000.0 nM 4.22 Inhibition against DNA of uninfected HEL cells by incorporation of [3H]TdR. 7752205
Thymidine kinase IC50 = 100000.0 nM 4.0 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells 1323680
Thymidine kinase IC50 = 100000.0 nM 4.0 Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... 2153203

Literature References

PubMed DOI Target Context # Activities
7752206 10.1021/jm00010a027 DNA helicase/primase complex protein 4
7752205 10.1021/jm00010a026 HEL 3
7752206 10.1021/jm00010a027 DNA polymerase alpha catalytic subunit 2
7752206 10.1021/jm00010a027 HeLa 2
1323680 10.1021/jm00094a007 Thymidine kinase 2
2153203 10.1021/jm00163a033 Thymidine kinase 2
7752205 10.1021/jm00010a026 Nucleic Acid 1
7752206 10.1021/jm00010a027 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine