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Compound Detail

CHEMBL337420

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CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337420
Phase Preclinical
Structure Type MOL
InChI Key LYLASWLQCMKZAT-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

350.9
MW (Da)
4.31
ALogP
4
HBA
0
HBD
33.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN4
MW 350.85
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 5 meas. best 6.65
Kd 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
S-adenosylmethionine synthase isoform type-2
CHEMBL3313835
 Kd 6.77 6.77 170.0 1
S-adenosylmethionine synthase isoform type-2
CHEMBL3313835
 IC50 6.65 6.25 225.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
S-adenosylmethionine synthase isoform type-2 Kd = 170.0 nM 6.77 Binding affinity to MAT2a (unknown origin) assessed as dissociation constant by ... 38466661
S-adenosylmethionine synthase isoform type-2 IC50 = 225.0 nM 6.65 Inhibition of MAT2A in human Huh-7 cells assessed as inhibition of S-adenosyl me... 35796517
S-adenosylmethionine synthase isoform type-2 IC50 = 420.0 nM 6.38 Inhibition of N-terminal TEV cleavable 6His-tagged human MAT2A (1 to 395 residue... 35796517
S-adenosylmethionine synthase isoform type-2 IC50 = 412.0 nM 6.38 Inhibition of human MAT2A 37591318
S-adenosylmethionine synthase isoform type-2 IC50 = 1200.0 nM 5.92 Inhibition of MAT2A in human NCI-H520 cells transfected with MAT2A empty vector ... 35796517
S-adenosylmethionine synthase isoform type-2 IC50 = 1200.0 nM 5.92 Inhibition of MAT2a in human NCI-H520 cells assessed as reduction in SAM product... 38466661

Literature References

PubMed DOI Target Context # Activities
6103958 10.1021/jm00178a009 Mus musculus 7
35796517 10.1021/acs.jmedchem.2c00395 S-adenosylmethionine synthase isoform type-2 3
37591318 10.1016/j.bmcl.2023.129450 S-adenosylmethionine synthase isoform type-2 2
37591318 10.1016/j.bmcl.2023.129450 S-adenosylmethionine synthase isoform type-1 2
38466661 10.1021/acs.jmedchem.3c01860 S-adenosylmethionine synthase isoform type-2 2
35796517 10.1021/acs.jmedchem.2c00395 S-adenosylmethionine synthase isoform type-1 1

Data from ChEMBL 36 via Core Engine