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Compound Detail

CHEMBL57682

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COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57682
Phase Preclinical
Structure Type MOL
InChI Key PBZONEKKFAKAJA-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
1.47
ALogP
10
HBA
2
HBD
140.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O4
MW 394.39
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.33

Activity Summary

IC50 15 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.28 6.816 52.0 5
Dihydrofolate reductase
CHEMBL2363
 IC50 7.07 6.622 86.0 5
Dihydrofolate reductase
CHEMBL1926
 IC50 5.62 5.52 2399.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 52.0 nM 7.28 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 52.0 nM 7.28 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 86.0 nM 7.07 Inhibitory concentration against Rat liver Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 86.0 nM 7.07 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 86.1 nM 7.07 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 240.0 nM 6.62 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 239.99 nM 6.62 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 520.0 nM 6.28 Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 1120.0 nM 5.95 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1119.95 nM 5.95 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2400.0 nM 5.62 Inhibitory concentration against Pneumocystis carinii Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 2400.0 nM 5.62 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2399.94 nM 5.62 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4280.0 nM 5.37 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 4279.57 nM 5.37 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 8
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 4
9191971 10.1021/jm960693n Dihydrofolate reductase 2
9191971 10.1021/jm960693n Unchecked 2
9191971 10.1021/jm960693n Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine