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Compound Detail

CHEMBL296190

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Nc1nc(O)c2c(n1)CCC2CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296190
Phase Preclinical
Structure Type MOL
InChI Key UHHNBPRUPMUDTH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
1.47
ALogP
7
HBA
5
HBD
175.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O6
MW 428.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.19

Activity Summary

IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 2.1 nM 8.68 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 MC-38 1
8201595 10.1021/jm00037a012 KB 1

Data from ChEMBL 36 via Core Engine