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Compound Detail

CHEMBL337746

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COc1ccccc1S(=O)(=O)c1ccc2nc(N)nc(N)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337746
Phase Preclinical
Structure Type MOL
InChI Key AXHQKFFYWOTQEK-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
1.03
ALogP
8
HBA
2
HBD
134.1
PSA (Ų)
0.73
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 C14H13N5O3S
MW 331.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.92

Activity Summary

IC50 9 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.68 6.68 210.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 5.85 5.85 1399.6 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.5 5.5 3199.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 210.0 nM 6.68 Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... 9804692
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 210.0 nM 6.68 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 209.99 nM 6.68 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver 9804692
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1399.59 nM 5.85 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3200.0 nM 5.5 Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... 9804692
Dihydrofolate reductase IC50 = 3200.0 nM 5.5 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3199.63 nM 5.5 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9804692 10.1021/jm980206z Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9804692 10.1021/jm980206z Bifunctional dihydrofolate reductase-thymidylate synthase 1
9804692 10.1021/jm980206z Dihydrofolate reductase; P. carinii vs rat 1
9804692 10.1021/jm980206z Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine