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Compound Detail

CHEMBL1160189

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C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1160189
Phase Preclinical
Structure Type MOL
InChI Key CUZJGZKZBQUBIR-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

592.6
MW (Da)
0.91
ALogP
10
HBA
7
HBD
245.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O9
MW 592.57
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.44

Activity Summary

IC50 9 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lacticaseibacillus casei
CHEMBL613075
 IC50 10.3 8.425 0.1 2
Enterococcus faecium
CHEMBL357
 IC50 9.44 8.17 0.4 2
L1210
CHEMBL386
 IC50 8.22 8.22 6.0 1
Thymidylate synthase
CHEMBL1952
 IC50 8.0 8.0 10.0 1
Thymidylate synthase
CHEMBL5328
 IC50 7.85 7.85 14.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.47 6.47 340.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lacticaseibacillus casei IC50 = 0.05 nM 10.3 Inhibitory activity against Lactobacillus casei ATCC 7469 3091832
Enterococcus faecium IC50 = 0.36 nM 9.44 Inhibitory activity against Streptococcus faecium ATCC 8043 3091832
L1210 IC50 = 6.0 nM 8.22 Inhibition of thymidylate synthesis in permeabilised cells 3091832
Thymidylate synthase IC50 = 10.0 nM 8.0 Inhibitory activity against thymidylate synthase of Streptococcus faecium 3091832
Thymidylate synthase IC50 = 14.0 nM 7.85 Inhibitory activity against thymidylate synthase of Lactobacillus casei 3091832
Enterococcus faecium IC50 = 125.0 nM 6.9 Inhibitory activity against Streptococcus faecium MTX-resistant 3091832
Lacticaseibacillus casei IC50 = 280.0 nM 6.55 Inhibitory activity against Lactobacillus casei MTX-resistant 3091832
Dihydrofolate reductase IC50 = 340.0 nM 6.47 Inhibitory activity against dihydrofolate reductase of Streptococcus faecium 3091832
Dihydrofolate reductase IC50 = 4600.0 nM 5.34 Inhibitory activity against dihydrofolate reductase of Lactobacillus casei 3091832

Literature References

PubMed DOI Target Context # Activities
3091832 10.1021/jm00159a032 L1210 3
3091832 10.1021/jm00159a032 Enterococcus faecium 2
3091832 10.1021/jm00159a032 Lacticaseibacillus casei 2
3091832 10.1021/jm00159a032 Dihydrofolate reductase 2
3091832 10.1021/jm00159a032 Thymidylate synthase 2

Data from ChEMBL 36 via Core Engine