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Compound Detail

CHEMBL299174

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COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299174
Phase Preclinical
Structure Type MOL
InChI Key AVMATARNDBSZRC-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.84
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O2
MW 340.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.85 7.85 14.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.8 7.8 16.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.8 6.8 160.0 2
Dihydrofolate reductase
CHEMBL2576
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 14.0 nM 7.85 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 14.0 nM 7.85 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 14.0 nM 7.85 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16.0 nM 7.8 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 16.0 nM 7.8 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16.0 nM 7.8 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 160.0 nM 6.8 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 160.0 nM 6.8 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 159.99 nM 6.8 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
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8627607 10.1021/jm950918e Bifunctional dihydrofolate reductase-thymidylate synthase 1
8627607 10.1021/jm950918e Unchecked 1
8627607 10.1021/jm950918e Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine