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Compound Detail

CHEMBL16698

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COC(=O)CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16698
Phase Preclinical
Structure Type MOL
InChI Key PJQDPHPMGRNPKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
5.16
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.54
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 C20H28N2O3S2
MW 408.59
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL221
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 9900.0 nM 5.0 IC50 value against Prostaglandin G/H synthase 1 of human platelet rich plasma 10197960

Literature References

PubMed DOI Target Context # Activities
10197960 10.1021/jm980570y Prostaglandin G/H synthase 2 2
10197960 10.1021/jm980570y Prostaglandin G/H synthase 1 2

Data from ChEMBL 36 via Core Engine