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Compound Detail

CHEMBL54523

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COc1ccccc1NCc1ccc2nc(N)nc(N)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54523
Phase Preclinical
Structure Type MOL
InChI Key FNROHCXZBLVVQP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
1.81
ALogP
7
HBA
3
HBD
112.0
PSA (Ų)
0.67
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 C15H16N6O
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.99

Activity Summary

IC50 9 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.92 6.92 120.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.38 6.38 419.9 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.57 5.57 2700.0 2
Dihydrofolate reductase
CHEMBL2576
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.0 nM 6.92 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.0 nM 6.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 120.01 nM 6.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 420.0 nM 6.38 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 420.0 nM 6.38 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 419.95 nM 6.38 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2700.0 nM 5.57 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 2700.0 nM 5.57 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2700.23 nM 5.57 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