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Compound Detail

CHEMBL119891

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COc1c(C)c(C)c(Cc2cnc(N)nc2N)c(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL119891
Phase Preclinical
Structure Type MOL
InChI Key ZEYBRIFMPFUICX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.47
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 C16H22N4O
MW 286.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

IC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 310.0 nM 6.51 Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli 3100802

Literature References

PubMed DOI Target Context # Activities
3100802 10.1021/jm00385a017 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine