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Compound Detail

CHEMBL42301

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Nc1nc(O)c2c(n1)CCC2CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42301
Phase Preclinical
Structure Type MOL
InChI Key WSOFBZAUJLUORC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
1.86
ALogP
7
HBA
5
HBD
175.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O6
MW 442.47
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 60.0 nM 7.22 Compound was tested for the inhibition of dihydrofolate reductase in P388 cells 8201595

Literature References

PubMed DOI Target Context # Activities
8201595 10.1021/jm00037a012 P388 2
8201595 10.1021/jm00037a012 Dihydrofolate reductase 1
8201595 10.1021/jm00037a012 Colon 26 1
8201595 10.1021/jm00037a012 KB 1

Data from ChEMBL 36 via Core Engine