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Compound Detail

CHEMBL2110339

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COC(=O)c1ccc2[nH]c([S@@+]([O-])Cc3nccc(OC)c3OC)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2110339
Phase Preclinical
Structure Type MOL
InChI Key ONXDCEYKZWLBBI-SANMLTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.07
ALogP
7
HBA
1
HBD
109.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3O5S
MW 375.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.45

Activity Summary

Ki 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C9
CHEMBL3397
 Ki 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C9 Ki = 64000.0 nM 4.19 Binding affinity towards cytochrome P450 2C9 14761192

Literature References

PubMed DOI Target Context # Activities
14761192 10.1021/jm030972s Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine