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Compound Detail

CHEMBL3769835

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O=[N+]([O-])c1c(Cl)c(Cl)cc2c1nc(C1CC1)n2Cc1ccc(B(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769835
Phase Preclinical
Structure Type MOL
InChI Key BIOVSNQLSVJIJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14BCl2N3O4
MW 406.03

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dCTP pyrophosphatase 1
CHEMBL3769292
 IC50 7.57 7.57 27.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.467 hr Homo sapiens
T1/2 0.2167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dCTP pyrophosphatase 1 IC50 = 27.0 nM 7.57 Inhibition of human recombinant full length dCTPase expressed in Escherichia col... 26771665

Literature References

PubMed DOI Target Context # Activities
26771665 10.1021/acs.jmedchem.5b01741 dCTP pyrophosphatase 1 2
26771665 10.1021/acs.jmedchem.5b01741 Liver microsome 2
26771665 10.1021/acs.jmedchem.5b01741 ADMET 2

Data from ChEMBL 36 via Core Engine