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Compound Detail

CHEMBL5594630

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Cc1nc([C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594630
Phase Preclinical
Structure Type MOL
InChI Key SVGPWXJZUNCMRR-BYULHYEWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
0.68
ALogP
5
HBA
3
HBD
99.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N2O4S
MW 270.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Binding affinity to KA receptor in rat synaptosomes 39133077

Literature References

PubMed DOI Target Context # Activities
39133077 10.1021/acs.jmedchem.4c01311 Unchecked 1

Data from ChEMBL 36 via Core Engine