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Compound Detail

CHEMBL35569

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COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35569
Phase Preclinical
Structure Type MOL
InChI Key FNHYWMRZQKRFLG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
1.83
ALogP
9
HBA
3
HBD
130.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O3
MW 356.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.80

Activity Summary

IC50 9 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.46 6.3633 350.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 5.49 5.4833 3240.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 4.85 4.84 14099.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 350.0 nM 6.46 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 350.03 nM 6.46 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 670.0 nM 6.17 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Dihydrofolate reductase IC50 = 3240.0 nM 5.49 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 3300.0 nM 5.48 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3296.1 nM 5.48 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 14100.0 nM 4.85 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 14099.38 nM 4.85 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 15300.0 nM 4.82 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474

Literature References

PubMed DOI Target Context # Activities
8691474 10.1021/jm950786p Unchecked 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8691474 10.1021/jm950786p Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 1
8691474 10.1021/jm950786p Dihydrofolate reductase; P. carinii vs rat 1
8691474 10.1021/jm950786p Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine