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Compound Detail

CHEMBL461523

METHASQUIN
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Cc1c(CNc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)ccc2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461523
Name METHASQUIN
Phase Preclinical
Structure Type MOL
InChI Key RNVBRRHDZWFUAK-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
1.79
ALogP
7
HBA
5
HBD
167.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O5
MW 423.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 9.4 9.4 0.4 1
Dihydrofolate reductase
CHEMBL3243913
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 0.4 nM 9.4 Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate 850245
Dihydrofolate reductase IC50 = 2.5 nM 8.6 Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate ... 850245

Literature References

PubMed DOI Target Context # Activities
850245 10.1021/jm00214a030 Dihydrofolate reductase 2
18834112 10.1021/jm800656v Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine