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Compound Detail

CHEMBL400485

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Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400485
Phase Preclinical
Structure Type MOL
InChI Key WWENIERBTIAOJG-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
3.60
ALogP
4
HBA
3
HBD
87.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10Cl2N4OS
MW 341.22
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.06

Activity Summary

IC50 10 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 IC50 6.89 6.63 130.0 5
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 4.93 4.93 11700.0 1
Thymidylate synthase
CHEMBL6137
 IC50 4.89 4.53 13000.0 3
Thymidylate synthase
CHEMBL5328
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 130.0 nM 6.89 The inhibitory concentration of compound was evaluated on Human Thymidylate synt... 8917644
Thymidylate synthase IC50 = 130.0 nM 6.89 Inhibitory concentration against human thymidylate synthase 15837298
Thymidylate synthase IC50 = 130.0 nM 6.89 Inhibition of human thymidylate synthase 18800768
Thymidylate synthase IC50 = 150.0 nM 6.82 Inhibition of human thymidylate synthase 18072727
Thymidylate synthase IC50 = 2200.0 nM 5.66 The inhibitory concentration of compound was evaluated on Pneumocystis carini Th... 8917644
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 11700.0 nM 4.93 The inhibitory concentration of compound against Dihydrofolate reductases on Tox... 8917644
Thymidylate synthase IC50 = 13000.0 nM 4.89 Inhibition of Escherichia coli thymidylate synthase 18072727
Thymidylate synthase IC50 = 45000.0 nM 4.35 The inhibitory concentration of compound was evaluated on Lactobacillus casei Th... 8917644
Thymidylate synthase IC50 = 45000.0 nM 4.35 The inhibitory concentration of compound was evaluated on Escherichia coli Thymi... 8917644
Thymidylate synthase IC50 = 45000.0 nM 4.35 Inhibition of Escherichia coli thymidylate synthase 18800768

Literature References

PubMed DOI Target Context # Activities
8917644 10.1021/jm960097t Thymidylate synthase 7
18072727 10.1021/jm701052u Unchecked 4
18072727 10.1021/jm701052u Thymidylate synthase 2
18072727 10.1021/jm701052u Dihydrofolate reductase 2
18800768 10.1021/jm8006933 Thymidylate synthase 2
18800768 10.1021/jm8006933 Bifunctional dihydrofolate reductase-thymidylate synthase 2
18800768 10.1021/jm8006933 Dihydrofolate reductase 2
8917644 10.1021/jm960097t Dihydrofolate reductase 1
8917644 10.1021/jm960097t Bifunctional dihydrofolate reductase-thymidylate synthase 1
8917644 10.1021/jm960097t Unchecked 1
15837298 10.1016/j.bmcl.2005.03.029 Thymidylate synthase 1
18800768 10.1021/jm8006933 Unchecked 1

Data from ChEMBL 36 via Core Engine