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Compound Detail

CHEMBL174433

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CCc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174433
Phase Preclinical
Structure Type MOL
InChI Key WQVWSMYEWXVIGC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
1.81
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.87
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 C15H20N4O2
MW 288.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.01

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 8.0 8.0 9.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 9.9 nM 8.0 Inhibitory activity against Dihydrofolate reductase of Escherichia coli 7035668

Literature References

PubMed DOI Target Context # Activities
7035668 10.1021/jm00140a005 Unchecked 21
7035668 10.1021/jm00140a005 Dihydrofolate reductase 10

Data from ChEMBL 36 via Core Engine