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Compound Detail

CHEMBL476164

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O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)Nc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476164
Phase Preclinical
Structure Type MOL
InChI Key BVIMHUZGQGYSHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.3
MW (Da)
4.23
ALogP
5
HBA
3
HBD
113.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13Cl2N5O3S
MW 438.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.98

Activity Summary

IC50 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NH(3)-dependent NAD(+) synthetase
CHEMBL5271
 IC50 4.11 4.11 77500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NH(3)-dependent NAD(+) synthetase IC50 = 77500.0 nM 4.11 Inhibition of Bacillus anthracis NAD synthetase 19249205

Literature References

PubMed DOI Target Context # Activities
19249205 10.1016/j.bmcl.2009.02.034 Bacillus anthracis 1
19249205 10.1016/j.bmcl.2009.02.034 NH(3)-dependent NAD(+) synthetase 1

Data from ChEMBL 36 via Core Engine