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Compound Detail

CHEMBL17479

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Nc1nc(N)c2c(CSc3cccc4ccccc34)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17479
Phase Preclinical
Structure Type MOL
InChI Key RVDHJIXZPBMVLP-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.57
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.50
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 C17H15N5S
MW 321.41
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.09 6.09 810.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 5.52 5.52 2999.2 3
Dihydrofolate reductase
CHEMBL1926
 IC50 4.97 4.97 10599.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 810.0 nM 6.09 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 810.0 nM 6.09 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 810.03 nM 6.09 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibition against Dihydrofolate reductase in rat liver 9089339
Dihydrofolate reductase IC50 = 3000.0 nM 5.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2999.16 nM 5.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 10600.0 nM 4.97 Inhibition against Dihydrofolate reductase in Pneumocystis carinii 9089339
Dihydrofolate reductase IC50 = 10600.0 nM 4.97 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 10599.86 nM 4.97 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9089339 10.1021/jm960717q Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9089339 10.1021/jm960717q Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine