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Compound Detail

CHEMBL4740559

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CC#Cc1nc(NCc2cccc(I)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740559
Phase Preclinical
Structure Type MOL
InChI Key XKSUSBQIYJJDGC-RVKKMQEKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

521.4
MW (Da)
2.25
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20IN5O2S
MW 521.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 7300.0 nM 5.14 Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay 33325691

Literature References

PubMed DOI Target Context # Activities
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor gamma 2
33325691 10.1021/acs.jmedchem.0c01874 Adenosine receptor A3 1
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor alpha 1
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor delta 1
33325691 10.1021/acs.jmedchem.0c01874 Unchecked 1

Data from ChEMBL 36 via Core Engine