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Compound Detail

CHEMBL293263

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Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293263
Phase Preclinical
Structure Type MOL
InChI Key LGFLRHWJJKLPCC-ZDUSSCGKSA-N

Known Names

GNF-Pf-173
7
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

439.4
MW (Da)
0.42
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.31
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 C20H21N7O5
MW 439.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

IC50 28 meas. best 10.1
Ki 5 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lacticaseibacillus casei
CHEMBL613075
 IC50 10.1 8.045 0.1 16
L1210
CHEMBL386
 IC50 8.82 8.625 1.5 2
Mus musculus
CHEMBL375
 IC50 8.74 8.74 1.8 1
Dihydrofolate reductase
CHEMBL2902
 IC50 8.4 7.7543 4.0 7
Dihydrofolate reductase
CHEMBL202
 IC50 8.39 8.39 4.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.01 7.01 98.0 1
Mus musculus
CHEMBL375
 Ki 6.05 6.05 900.0 1
Dihydrofolate reductase
CHEMBL4564
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lacticaseibacillus casei IC50 = 0.08 nM 10.1 Inhibitory activity against the growth of Lactobacillus casei (ATCC 7469) was de... 2447278
Lacticaseibacillus casei IC50 = 0.09 nM 10.05 Inhibitory activity against the growth of Lactobacillus casei (ATCC 7469) was de... 2447278
Lacticaseibacillus casei IC50 = 0.6 nM 9.22 Inhibitory activity against the growth of Lactobacillus casei (ATCC 7469) was de... 2447278
Lacticaseibacillus casei IC50 = 0.75 nM 9.12 Inhibitory activity against the growth of Streptococcus faecium (ATCC 8043) was ... 2447278
L1210 IC50 = 1.5 nM 8.82 Concentration inhibiting L1210 cell growth in culture 2296020
Mus musculus IC50 = 1.8 nM 8.74 Inhibition of growth in L1210 murine leukemia cells in culture expressed as IC50... 8340923
Lacticaseibacillus casei IC50 = 2.3 nM 8.64 Inhibitory activity against thymidylate synthase in Lactobacillus casei was dete... 2447278
Lacticaseibacillus casei IC50 = 3.0 nM 8.52 Inhibitory activity against the growth of Lactobacillus casei (ATCC 7469) was de... 2447278
Lacticaseibacillus casei IC50 = 3.5 nM 8.46 Inhibitory activity against thymidylate synthase in Lactobacillus casei was dete... 2447278
L1210 IC50 = 3.7 nM 8.43 Concentration required to inhibit the growth of L1210 cells 9022804
Dihydrofolate reductase IC50 = 4.0 nM 8.4 Concentration required to inhibit Lactobacillus casei derived Dihydrofolate redu... 6793726
Dihydrofolate reductase IC50 = 4.1 nM 8.39 Compound was tested for its inhibitory activity on Recombinant Human Dihydrofola... 1992121
Lacticaseibacillus casei IC50 = 5.5 nM 8.26 Inhibitory activity against thymidylate synthase in Lactobacillus casei was dete... 2447278
Lacticaseibacillus casei IC50 = 7.2 nM 8.14 Inhibitory activity against the growth of Streptococcus faecium (ATCC 8043) was ... 2447278
Lacticaseibacillus casei IC50 = 11.0 nM 7.96 Inhibitory activity against thymidylate synthase in Lactobacillus casei was dete... 2447278
Lacticaseibacillus casei IC50 = 14.0 nM 7.85 Inhibitory activity against the growth of Lactobacillus casei (ATCC 7469) was de... 2447278
Dihydrofolate reductase IC50 = 18.0 nM 7.75 Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was d... 2447278
Dihydrofolate reductase IC50 = 20.0 nM 7.7 Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was d... 2447278
Dihydrofolate reductase IC50 = 21.0 nM 7.68 Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was d... 2447278
Dihydrofolate reductase IC50 = 22.0 nM 7.66 Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was d... 2447278

Literature References

PubMed DOI Target Context # Activities
9022804 10.1021/jm9505526 Mus musculus 24
2447278 10.1021/jm00396a029 Lacticaseibacillus casei 18
2447278 10.1021/jm00396a029 Dihydrofolate reductase 6
7143361 10.1021/jm00352a026 L1210 5
6793726 10.1021/jm00141a010 Mus musculus 3
2296020 10.1021/jm00163a035 Dihydrofolate reductase 2
7143361 10.1021/jm00352a026 Enterococcus faecium 2
7143361 10.1021/jm00352a026 Lacticaseibacillus casei 2
7143361 10.1021/jm00352a026 Dihydrofolate reductase 2
8340923 10.1021/jm00067a020 Mus musculus 2
7143361 10.1021/jm00352a026 ADMET 2
6793726 10.1021/jm00141a010 Dihydrofolate reductase 1
9022804 10.1021/jm9505526 NON-PROTEIN TARGET 1
9022804 10.1021/jm9505526 L1210 1
8340923 10.1021/jm00067a020 Dihydrofolate reductase 1
7143361 10.1021/jm00352a026 Unchecked 1
7143361 10.1021/jm00352a026 Thymidylate synthase 1
2296020 10.1021/jm00163a035 L1210 1
1992121 10.1021/jm00105a035 CCRF-CEM 1
1992121 10.1021/jm00105a035 Unchecked 1

Data from ChEMBL 36 via Core Engine