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Compound Detail

CHEMBL437567

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CN(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437567
Phase Preclinical
Structure Type MOL
InChI Key BKAFQOMHUUCVKB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
0.40
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N8O5
MW 440.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL5270
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 15.0 nM 7.82 Inhibition of Bacillus anthracis DHFR 17696333

Literature References

PubMed DOI Target Context # Activities
17696333 10.1021/jm070319v Dihydrofolate reductase 3

Data from ChEMBL 36 via Core Engine