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Compound Detail

CHEMBL370772

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COCc1c(Cl)sc2nc(O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12

Basic Information

ChEMBL ID CHEMBL370772
Phase Preclinical
Structure Type MOL
InChI Key RFMZUQDRDGMRMO-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
5.97
ALogP
6
HBA
2
HBD
71.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClNO4S
MW 413.88
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 4.8
Ki 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
Ki 8.8 8.8 1.6 1
L cells
CHEMBL612266
IC50 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16451052 10.1021/jm0503493 Glutamate NMDA receptor 1
16451052 10.1021/jm0503493 L cells 1
16451052 10.1021/jm0503493 Mus musculus 1

Data from ChEMBL 36 via Core Engine