Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL578400

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[35S](=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578400
Phase Preclinical
Structure Type MOL
InChI Key DWURZHBEXYXPMW-GLTMZICQSA-N
Parent Compound CHEMBL1908941
Active Moiety CHEMBL1908941
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

698.7
MW (Da)
1.22
ALogP
10
HBA
6
HBD
203.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35FN2O11S
MW 701.62
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness 0.20

Activity Summary

IC50 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NPC1-like intracellular cholesterol transporter 1
CHEMBL2027
 IC50 8.4 8.4 4.0 2
NPC1-like intracellular cholesterol transporter 1
CHEMBL5161
 IC50 8.4 8.4 4.0 2
NPC1-like intracellular cholesterol transporter 1
CHEMBL1075296
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NPC1-like intracellular cholesterol transporter 1 IC50 = 4.0 nM 8.4 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19631535
NPC1-like intracellular cholesterol transporter 1 IC50 = 4.0 nM 8.4 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19631535
NPC1-like intracellular cholesterol transporter 1 IC50 = 4.0 nM 8.4 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19631535
NPC1-like intracellular cholesterol transporter 1 IC50 = 4.0 nM 8.4 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19631535
NPC1-like intracellular cholesterol transporter 1 IC50 = 44.0 nM 7.36 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19631535

Literature References

PubMed DOI Target Context # Activities
19631535 10.1016/j.bmcl.2009.07.051 NPC1-like intracellular cholesterol transporter 1 5

Data from ChEMBL 36 via Core Engine