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Compound Detail

CHEMBL328499

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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328499
Phase Preclinical
Structure Type MOL
InChI Key CMFBYJIEWMPQKB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
-0.12
ALogP
10
HBA
5
HBD
210.5
PSA (Ų)
0.31
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 C19H20N8O5
MW 440.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.62

Activity Summary

Ki 2 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 10.48 8.48 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.033 nM 10.48 Inhibitory constant for murine Wild-type dihydrofolate reductase (DHFR) 12825924
Dihydrofolate reductase Ki = 333.0 nM 6.48 Inhibitory constant for F31A/F34A murine dihydrofolate reductase (DHFR) 12825924

Literature References

PubMed DOI Target Context # Activities
12825924 10.1021/jm034057i Dihydrofolate reductase 5

Data from ChEMBL 36 via Core Engine