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Compound Detail

CHEMBL3913162

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CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3913162
Phase Preclinical
Structure Type MOL
InChI Key NBADHEUMPIIURD-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

539.1
MW (Da)
5.64
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31ClN2O4S
MW 539.10
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.79

Activity Summary

EC50 4 meas. best 7.92
Ki 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.92 7.07 12.0 3
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 7.89 7.89 13.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 7.13 7.13 74.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 12.0 nM 7.92 Agonist activity at LXR-beta in human HeLa cells assessed as induction of ABCA1 ... 27994765
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta Ki = 13.0 nM 7.89 Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expresse... 27994765
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 74.0 nM 7.13 Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha express... 27994765
Oxysterols receptor LXR-alpha EC50 = 110.0 nM 6.96 Agonist activity at human LXR-alpha expressed in African green monkey CV1 cells ... 27994765
Oxysterols receptor LXR-beta EC50 = 170.0 nM 6.77 Agonist activity at human LXR-beta expressed in African green monkey CV1 cells m... 27994765
Oxysterols receptor LXR-beta EC50 = 300.0 nM 6.52 Agonist activity at LXR-beta in human whole blood assessed as ABCA1 gene inducti... 27994765

Literature References

PubMed DOI Target Context # Activities
27994765 10.1021/acsmedchemlett.6b00234 Oxysterols receptor LXR-beta 6
27994765 10.1021/acsmedchemlett.6b00234 Oxysterols receptor LXR-alpha 2
27994765 10.1021/acsmedchemlett.6b00234 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 1
27994765 10.1021/acsmedchemlett.6b00234 Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta 1
27994765 10.1021/acsmedchemlett.6b00234 Alpha-1-acid glycoprotein 1 1
27994765 10.1021/acsmedchemlett.6b00234 Albumin 1

Data from ChEMBL 36 via Core Engine