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Compound Detail

CHEMBL3963566

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CC(O)c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3C(C)(C)c3ccccc3Cl)cc2)cc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3963566
Phase Preclinical
Structure Type MOL
InChI Key KDKLTCKHENMCSN-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

553.1
MW (Da)
6.20
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.28
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 C30H33ClN2O4S
MW 553.12
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.77

Activity Summary

EC50 4 meas. best 7.68
Ki 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 7.68 6.8 21.0 3
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta
CHEMBL3430878
 Ki 7.4 7.4 40.0 1
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.92 6.92 120.0 1
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha
CHEMBL3430879
 Ki 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.6 mL.min-1.kg-1 Macaca fascicularis
T1/2 5.5 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 21.0 nM 7.68 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 = 40.0 nM 7.4 Displacement of [3H]-24,25-epoxycholesterol from human LXRbeta/RXRalpha expresse... 27994765
Oxysterols receptor LXR-alpha EC50 = 120.0 nM 6.92 Agonist activity at human LXR-alpha expressed in African green monkey CV1 cells ... 27994765
Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha Ki = 180.0 nM 6.75 Displacement of [3H]-24,25-epoxycholesterol from human LXRalpha/RXRalpha express... 27994765
Oxysterols receptor LXR-beta EC50 = 220.0 nM 6.66 Agonist activity at human LXR-beta expressed in African green monkey CV1 cells m... 27994765
Oxysterols receptor LXR-beta EC50 = 870.0 nM 6.06 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 ADMET 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

Data from ChEMBL 36 via Core Engine