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Compound Detail

CHEMBL426950

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CC(C)(C)c1ccc(COc2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426950
Phase Preclinical
Structure Type MOL
InChI Key DCOTUKJUYREKGG-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
2.52
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O
MW 272.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.76

Activity Summary

IC50 4 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2329
 IC50 6.18 5.3633 660.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 660.0 nM 6.18 Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escher... 14695838
Dihydrofolate reductase IC50 = 5070.0 nM 5.29 Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycoba... 14695838
Dihydrofolate reductase IC50 = 23800.0 nM 4.62 Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candid... 14695838

Literature References

PubMed DOI Target Context # Activities
14695838 10.1021/jm030931w Dihydrofolate reductase 4

Data from ChEMBL 36 via Core Engine