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Compound Detail

CHEMBL33038

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CN(Cc1ccccc1)c1cnc2nc(N)nc(N)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33038
Phase Preclinical
Structure Type MOL
InChI Key IHLXLTYMJGWSTD-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
1.83
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.76
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 C15H16N6
MW 280.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.07

Activity Summary

IC50 11 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.5 7.49 32.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 7.17 7.17 68.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.85 6.85 140.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32.0 nM 7.5 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32.0 nM 7.5 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 32.0 nM 7.5 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 35.0 nM 7.46 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM ... 8691474
Dihydrofolate reductase IC50 = 68.0 nM 7.17 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 68.0 nM 7.17 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 68.08 nM 7.17 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 140.0 nM 6.85 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 140.0 nM 6.85 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 139.96 nM 6.85 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 700.0 nM 6.16 Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM d... 8691474

Literature References

PubMed DOI Target Context # Activities
8691474 10.1021/jm950786p Dihydrofolate reductase 6
8691474 10.1021/jm950786p Unchecked 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8691474 10.1021/jm950786p Dihydrofolate reductase; P. carinii vs rat 1
8691474 10.1021/jm950786p Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine