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Compound Detail

CHEMBL417746

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Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417746
Phase Preclinical
Structure Type MOL
InChI Key QZFNYULCWRTRSJ-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.95
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N6
MW 316.37
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.89

Activity Summary

IC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.8 6.8 160.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.68 6.68 210.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.8 5.8 1599.9 2
Dihydrofolate reductase
CHEMBL2576
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 160.0 nM 6.8 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 160.0 nM 6.8 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 159.99 nM 6.8 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 210.0 nM 6.68 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 210.0 nM 6.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 209.99 nM 6.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1600.0 nM 5.8 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 1600.0 nM 5.8 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1599.93 nM 5.8 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8627607 10.1021/jm950918e Dihydrofolate reductase 2
8627607 10.1021/jm950918e Unchecked 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8627607 10.1021/jm950918e Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine