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Compound Detail

CHEMBL115448

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O=C1CSC(=O)N1Cc1ccc2[nH]c(-c3ccccc3)c(CCc3ccccc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115448
Phase Preclinical
Structure Type MOL
InChI Key SANVBTUOCRVCNP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
5.82
ALogP
3
HBA
1
HBD
53.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O2S
MW 426.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.77

Activity Summary

Ki 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 5.72 5.72 1905.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 1905.46 nM 5.72 Binding affinity against Peroxisome proliferator activated receptor gamma (PPAR ... 10612594

Literature References

PubMed DOI Target Context # Activities
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor gamma 2
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor alpha 1
10612594 10.1016/s0960-894x(99)00603-4 Peroxisome proliferator-activated receptor delta 1

Data from ChEMBL 36 via Core Engine