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Compound Detail

CHEMBL55928

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COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55928
Phase Preclinical
Structure Type MOL
InChI Key ONOFLDOKBQQVPB-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.82
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.65
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 C16H18N6O2
MW 326.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 9 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 7.22 7.22 60.0 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.05 7.05 90.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.05 6.05 899.9 2
Dihydrofolate reductase
CHEMBL2576
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 60.0 nM 7.22 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 60.0 nM 7.22 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 60.01 nM 7.22 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 90.0 nM 7.05 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 90.0 nM 7.05 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 89.99 nM 7.05 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 900.0 nM 6.05 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 900.0 nM 6.05 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 899.91 nM 6.05 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