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Compound Detail

CHEMBL17431

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COc1ccc(SCc2c[nH]c3nc(N)nc(N)c23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17431
Phase Preclinical
Structure Type MOL
InChI Key GMMNRNFBCUQMFF-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.43
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O2S
MW 331.40
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.76

Activity Summary

IC50 13 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.59 5.582 2570.4 5
Dihydrofolate reductase
CHEMBL1926
 IC50 4.96 4.96 11099.4 3
Dihydrofolate reductase
CHEMBL2363
 IC50 4.78 4.78 16595.9 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2570.4 nM 5.59 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2600.0 nM 5.58 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2600.0 nM 5.58 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2600.16 nM 5.58 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2600.0 nM 5.58 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 11100.0 nM 4.96 Inhibition against Dihydrofolate reductase in Pneumocystis carinii 9089339
Dihydrofolate reductase IC50 = 11100.0 nM 4.96 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 11099.41 nM 4.96 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16700.0 nM 4.78 Inhibition against Dihydrofolate reductase in rat liver 9089339
Dihydrofolate reductase IC50 = 16700.0 nM 4.78 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16699.37 nM 4.78 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 16700.0 nM 4.78 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 16595.87 nM 4.78 Inhibition of rat liver DHFR by spectrophotometric assay 20117005

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
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
9089339 10.1021/jm960717q Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine