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Compound Detail

CHEMBL566065

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Nc1nc2c(c(=O)[nH]1)N=C(CCNc1ccc(C(=O)O)cc1)CN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566065
Phase Preclinical
Structure Type MOL
InChI Key KCMJLKPNBXLNNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.3
MW (Da)
1.05
ALogP
7
HBA
5
HBD
145.5
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 C15H16N6O3
MW 328.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydropteroate synthase
CHEMBL1075045
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydropteroate synthase IC50 = 25900.0 nM 4.59 Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) a... 19899766

Literature References

PubMed DOI Target Context # Activities
19899766 10.1021/jm900861d Dihydropteroate synthase 2

Data from ChEMBL 36 via Core Engine