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Compound Detail

CHEMBL55727

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CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55727
Phase Preclinical
Structure Type MOL
InChI Key XVMYUHGKEGJVTF-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
2.98
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6
MW 330.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 8.14 8.14 7.2 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.8 7.8 16.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.28 7.28 52.0 2
Dihydrofolate reductase
CHEMBL2576
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 7.2 nM 8.14 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 7.2 nM 8.14 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7.199 nM 8.14 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 16.0 nM 7.8 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 16.0 nM 7.8 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 16.0 nM 7.8 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 52.0 nM 7.28 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 52.0 nM 7.28 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 52.0 nM 7.28 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