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Compound Detail

CHEMBL150248

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COc1cc(Cc2c(N)nc(N)nc2-c2ccccc2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150248
Phase Preclinical
Structure Type MOL
InChI Key IJVPZDVYHDXXNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.62
ALogP
7
HBA
3
HBD
116.5
PSA (Ų)
0.65
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 C19H20N4O3
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibition against dihydrofolate reductase enzyme of Escherichia coli 6991695

Literature References

PubMed DOI Target Context # Activities
6991695 10.1021/jm00179a012 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine