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Compound Detail

CHEMBL4575123

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O=C(O)CSc1nc(Cl)cc(Nc2cccc3c2CCCC3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575123
Phase Preclinical
Structure Type MOL
InChI Key BPCUCWYWVVQEIW-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
3.93
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClN3O2S
MW 349.84
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.30

Activity Summary

EC50 6 meas. best 5.92
Kd 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 6.46 6.46 350.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Kd 6.06 6.06 870.0 1
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.92 5.92 1200.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.85 5.85 1400.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.68 5.68 2100.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 5.64 5.64 2300.0 1
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 5.5 5.5 3200.0 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.15 5.15 7100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha Kd = 350.0 nM 6.46 Binding affinity to recombinant RXRalpha (unknown origin) by isothermal titratio... 30702885
Peroxisome proliferator-activated receptor gamma Kd = 870.0 nM 6.06 Binding affinity to recombinant PPARgamma (unknown origin) by isothermal titrati... 30702885
Peroxisome proliferator-activated receptor alpha EC50 = 1200.0 nM 5.92 Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to ... 30702885
Retinoic acid receptor RXR-alpha EC50 = 1400.0 nM 5.85 Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 1... 30702885
Peroxisome proliferator-activated receptor gamma EC50 = 2100.0 nM 5.68 Activation of human Gal4-fused PPARgamma LBD transfected in HEK293T after 14 to ... 30702885
Retinoic acid receptor RXR-beta EC50 = 2300.0 nM 5.64 Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16... 30702885
Retinoic acid receptor RXR-gamma EC50 = 3200.0 nM 5.5 Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 1... 30702885
Peroxisome proliferator-activated receptor delta EC50 = 7100.0 nM 5.15 Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T after 14 to ... 30702885

Literature References

PubMed DOI Target Context # Activities
30702885 10.1021/acs.jmedchem.8b01848 Retinoic acid receptor RXR-alpha 3
30702885 10.1021/acs.jmedchem.8b01848 Peroxisome proliferator-activated receptor gamma 3
30702885 10.1021/acs.jmedchem.8b01848 Retinoic acid receptor RXR-beta 2
30702885 10.1021/acs.jmedchem.8b01848 Retinoic acid receptor RXR-gamma 2
30702885 10.1021/acs.jmedchem.8b01848 Peroxisome proliferator-activated receptor alpha 2
30702885 10.1021/acs.jmedchem.8b01848 Peroxisome proliferator-activated receptor delta 2
30702885 10.1021/acs.jmedchem.8b01848 RXR alpha/PPAR gamma 2
30702885 10.1021/acs.jmedchem.8b01848 HepG2 1
30702885 10.1021/acs.jmedchem.8b01848 No relevant target 1
30702885 10.1021/acs.jmedchem.8b01848 ADMET 1
30702885 10.1021/acs.jmedchem.8b01848 Retinoid X receptor 1

Data from ChEMBL 36 via Core Engine