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Compound Detail

CHEMBL83164

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CCc1nc(N)nc(N)c1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83164
Phase Preclinical
Structure Type MOL
InChI Key ZAIWXJILIHUSPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.52
ALogP
7
HBA
3
HBD
133.0
PSA (Ų)
0.55
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 C18H24N6O2
MW 356.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 1200.0 nM 5.92 In vitro inhibitory concentration against rat liver dihydrofolate reductase 2810335

Literature References

PubMed DOI Target Context # Activities
2810335 10.1021/jm00131a009 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine