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Compound Detail

CHEMBL300156

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COCCOc1c(Cc2cnc(N)nc2N)ccc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300156
Phase Preclinical
Structure Type MOL
InChI Key KNHFUWHTFGTAAW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
1.27
ALogP
8
HBA
2
HBD
114.7
PSA (Ų)
0.69
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 C16H22N4O4
MW 334.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.15

Activity Summary

Ki 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2902
 Ki 6.26 6.26 549.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 549.54 nM 6.26 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631

Literature References

PubMed DOI Target Context # Activities
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
2502631 10.1021/jm00128a035 No relevant target 1
2502631 10.1021/jm00128a035 ADMET 1

Data from ChEMBL 36 via Core Engine