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Compound Detail

CHEMBL595482

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Cc1nc2ccccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595482
Phase Preclinical
Structure Type MOL
InChI Key AVFHESCTYUCKBX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.53
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.52
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 C21H18N2O3S
MW 378.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

IC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxysterols receptor LXR-alpha
CHEMBL2808
 IC50 6.57 6.57 269.0 1
Oxysterols receptor LXR-beta
CHEMBL4093
 IC50 5.19 5.19 6400.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Mus musculus
T1/2 0.25 hr Rattus norvegicus
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxysterols receptor LXR-alpha IC50 = 269.0 nM 6.57 Displacement of [3H]T0901317 from human recombinant LXRalpha LBD 20006495
Oxysterols receptor LXR-beta IC50 = 6400.0 nM 5.19 Displacement of [3H]T0901317 from human recombinant LXRbeta LBD 20006495

Literature References

PubMed DOI Target Context # Activities
20006495 10.1016/j.bmcl.2009.11.099 Liver microsomes 2
20006495 10.1016/j.bmcl.2009.11.099 Oxysterols receptor LXR-alpha 1
20006495 10.1016/j.bmcl.2009.11.099 Oxysterols receptor LXR-beta 1
20006495 10.1016/j.bmcl.2009.11.099 Liver X receptor (LXR alpha AND LXR beta) 1
20006495 10.1016/j.bmcl.2009.11.099 THP-1 1
20006495 10.1016/j.bmcl.2009.11.099 HepG2 1
20006495 10.1016/j.bmcl.2009.11.099 ADMET 1

Data from ChEMBL 36 via Core Engine