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Compound Detail

CHEMBL3244851

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Nc1nc(N)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3244851
Phase Preclinical
Structure Type MOL
InChI Key IOLLERXPKZGYRA-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
1.45
ALogP
8
HBA
6
HBD
193.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O5
MW 438.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL3243913
 IC50 8.85 8.85 1.4 1
Dihydrofolate reductase
CHEMBL2363
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 1.4 nM 8.85 Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate ... 850245
Dihydrofolate reductase IC50 = 3.4 nM 8.47 Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate 850245

Literature References

PubMed DOI Target Context # Activities
850245 10.1021/jm00214a030 Dihydrofolate reductase 2

Data from ChEMBL 36 via Core Engine