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Compound Detail

CHEMBL3815014

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CC(C)[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3815014
Phase Preclinical
Structure Type MOL
InChI Key XVRHEEOCNTZUNF-INIZCTEOSA-N
2
Targets
8
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.25
ALogP
6
HBA
0
HBD
66.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23F3N4O2S
MW 428.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.61

Activity Summary

EC50 4 meas. best 8.4
Ki 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 8.4 7.84 4.0 2
Oxysterols receptor LXR-beta
CHEMBL4093
 Ki 8.4 8.4 4.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 Ki 7.37 7.37 43.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 7.05 6.82 89.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1833 hr Rattus norvegicus
T1/2 0.1333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta EC50 = 4.0 nM 8.4 Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is bas... -
Oxysterols receptor LXR-beta Ki = 4.0 nM 8.4 Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... 26990539
Oxysterols receptor LXR-beta Ki = 4.0 nM 8.4 LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... -
Oxysterols receptor LXR-alpha Ki = 43.0 nM 7.37 Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... 26990539
Oxysterols receptor LXR-alpha Ki = 43.0 nM 7.37 LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... -
Oxysterols receptor LXR-beta EC50 = 53.0 nM 7.28 Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) tra... 26990539
Oxysterols receptor LXR-alpha EC50 = 89.0 nM 7.05 Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is bas... -
Oxysterols receptor LXR-alpha EC50 = 257.0 nM 6.59 Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) tr... 26990539

Literature References

PubMed DOI Target Context # Activities
26990539 10.1021/acs.jmedchem.5b02029 Oxysterols receptor LXR-alpha 3
26990539 10.1021/acs.jmedchem.5b02029 Oxysterols receptor LXR-beta 3
26990539 10.1021/acs.jmedchem.5b02029 Unchecked 1
26990539 10.1021/acs.jmedchem.5b02029 Liver microsome 1
26990539 10.1021/acs.jmedchem.5b02029 ADMET 1

Data from ChEMBL 36 via Core Engine