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Compound Detail

CHEMBL32635

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Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32635
Phase Preclinical
Structure Type MOL
InChI Key LBPDIYOTQUYXDA-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.95
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.54
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 C18H16N6
MW 316.37
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 6.62 6.62 240.0 3
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.01 6.01 979.9 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.41 5.41 3900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 240.0 nM 6.62 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 239.99 nM 6.62 Inhibition of rat liver dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 980.0 nM 6.01 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 980.0 nM 6.01 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 979.94 nM 6.01 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3900.0 nM 5.41 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 3900.0 nM 5.41 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3900.32 nM 5.41 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8691474 10.1021/jm950786p Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 1
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