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Compound Detail

CHEMBL1160200

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

Basic Information

ChEMBL ID CHEMBL1160200
Phase Preclinical
Structure Type MOL
InChI Key SNCKXYAIQODZOE-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
1.68
ALogP
8
HBA
4
HBD
158.7
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O5
MW 447.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.39

Activity Summary

IC50 9 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 9.89 8.795 0.1 2
Lacticaseibacillus casei
CHEMBL613075
 IC50 9.4 7.295 0.4 2
Thymidylate synthase
CHEMBL1952
 IC50 8.0 8.0 10.0 1
Thymidylate synthase
CHEMBL5328
 IC50 7.68 7.68 21.0 1
L1210
CHEMBL386
 IC50 7.52 7.52 30.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.19 6.19 640.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterococcus faecium IC50 = 0.13 nM 9.89 Inhibitory activity against Streptococcus faecium ATCC 8043 3091832
Lacticaseibacillus casei IC50 = 0.4 nM 9.4 Inhibitory activity against Lactobacillus casei ATCC 7469 3091832
Thymidylate synthase IC50 = 10.0 nM 8.0 Inhibitory activity against thymidylate synthase of Streptococcus faecium 3091832
Enterococcus faecium IC50 = 20.0 nM 7.7 Inhibitory activity against Streptococcus faecium MTX-resistant 3091832
Thymidylate synthase IC50 = 21.0 nM 7.68 Inhibitory activity against thymidylate synthase of Lactobacillus casei 3091832
L1210 IC50 = 30.0 nM 7.52 Inhibition of thymidylate synthesis in permeabilised cells 3091832
Dihydrofolate reductase IC50 = 640.0 nM 6.19 Inhibitory activity against dihydrofolate reductase of Streptococcus faecium 3091832
Dihydrofolate reductase IC50 = 4900.0 nM 5.31 Inhibitory activity against dihydrofolate reductase of Lactobacillus casei 3091832
Lacticaseibacillus casei IC50 = 6400.0 nM 5.19 Inhibitory activity against Lactobacillus casei MTX-resistant 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