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Compound Detail

CHEMBL69713

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Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69713
Phase Preclinical
Structure Type MOL
InChI Key RUGCGRLQNAZXOP-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
1.01
ALogP
8
HBA
5
HBD
201.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O6
MW 466.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.36

Activity Summary

IC50 9 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 8.33 8.33 4.7 1
Dihydrofolate reductase
CHEMBL202
 IC50 8.24 8.24 5.7 1
Dihydrofolate reductase
CHEMBL4564
 IC50 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 IC50 6.44 6.25 360.0 4
L1210
CHEMBL386
 IC50 5.17 4.65 6800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 4.7 nM 8.33 Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically a... 3968685
Dihydrofolate reductase IC50 = 5.7 nM 8.24 Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human W... 3339615
Dihydrofolate reductase IC50 = 70.0 nM 7.16 Evaluated for the inhibition of dihydrofolate reductase from L1210 mouse leukemi... 3968685
Unchecked IC50 = 360.0 nM 6.44 Evaluated for the inhibition of human gastrointestinal adenocarcinoma cells in v... 3968685
Unchecked IC50 = 420.0 nM 6.38 Evaluated for the inhibition of human gastrointestinal adenocarcinoma cells in v... 3968685
Unchecked IC50 = 680.0 nM 6.17 Evaluated for the inhibition of human gastrointestinal adenocarcinoma cells in v... 3968685
Unchecked IC50 = 980.0 nM 6.01 Evaluated for the inhibition of human gastrointestinal adenocarcinoma cells in v... 3968685
L1210 IC50 = 6800.0 nM 5.17 Evaluated for the growth inhibition of L1210 /S cells 3968685
L1210 IC50 = 74000.0 nM 4.13 Evaluated for the uptake of Methotrexate in L1210 leukemia cells 3968685

Literature References

PubMed DOI Target Context # Activities
3968685 10.1021/jm00380a011 Unchecked 4
3968685 10.1021/jm00380a011 L1210 3
3968685 10.1021/jm00380a011 Dihydrofolate reductase 2
3339615 10.1021/jm00397a031 Thymidylate synthase 1
3339615 10.1021/jm00397a031 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine