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Compound Detail

CHEMBL3814153

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CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1nccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3814153
Phase Preclinical
Structure Type MOL
InChI Key YTEDTWJJQBCOTI-HNNXBMFYSA-N
2
Targets
10
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.39
ALogP
6
HBA
0
HBD
66.4
PSA (Ų)
0.67
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 C19H22F4N4O2S
MW 446.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.67

Activity Summary

Ki 6 meas. best 9.0
EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-beta
CHEMBL4093
 Ki 9.0 8.6833 1.0 3
Oxysterols receptor LXR-beta
CHEMBL4093
 EC50 8.22 7.75 6.0 2
Oxysterols receptor LXR-alpha
CHEMBL2808
 Ki 7.6 7.4133 25.0 3
Oxysterols receptor LXR-alpha
CHEMBL2808
 EC50 6.97 6.78 107.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Rattus norvegicus
T1/2 0.1833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-beta Ki = 1.0 nM 9.0 Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... 26990539
Oxysterols receptor LXR-beta Ki = 1.0 nM 9.0 LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... -
Oxysterols receptor LXR-beta EC50 = 6.0 nM 8.22 Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is bas... -
Oxysterols receptor LXR-beta Ki = 9.0 nM 8.05 LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... -
Oxysterols receptor LXR-alpha Ki = 25.0 nM 7.6 Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... 26990539
Oxysterols receptor LXR-alpha Ki = 25.0 nM 7.6 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 Ki = 91.0 nM 7.04 LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... -
Oxysterols receptor LXR-alpha EC50 = 107.0 nM 6.97 Human LXRalpha and LXRbeta Coactivator Recruitment FRET Assay: This assay is bas... -
Oxysterols receptor LXR-alpha EC50 = 254.0 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