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Compound Detail

CHEMBL17430

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Nc1nc(N)c2c(CSc3ccc(Cl)c(Cl)c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17430
Phase Preclinical
Structure Type MOL
InChI Key VHDZNWUGIADNIP-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

340.2
MW (Da)
3.72
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.63
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 C13H11Cl2N5S
MW 340.24
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.24

Activity Summary

IC50 13 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 5.28 5.28 5248.1 5
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.94 4.94 11481.5 5
Dihydrofolate reductase
CHEMBL1926
 IC50 4.23 4.23 58500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 5300.0 nM 5.28 Inhibition against Dihydrofolate reductase in rat liver 9089339
Dihydrofolate reductase IC50 = 5300.0 nM 5.28 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 5296.63 nM 5.28 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 5300.0 nM 5.28 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 5248.07 nM 5.28 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11601.12 nM 4.94 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11600.0 nM 4.94 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11481.54 nM 4.94 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 58500.0 nM 4.23 Inhibition against Dihydrofolate reductase in Pneumocystis carinii 9089339
Dihydrofolate reductase IC50 = 58500.0 nM 4.23 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 58505.95 nM 4.23 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
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
9089339 10.1021/jm960717q Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine