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Compound Detail

CHEMBL504066

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CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504066
Phase Preclinical
Structure Type MOL
InChI Key NXKQCLGJGYHISK-LGVKIFKBSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

622.6
MW (Da)
-0.38
ALogP
10
HBA
6
HBD
203.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31FN2O11S
MW 622.62
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 0.49

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NPC1-like intracellular cholesterol transporter 1
CHEMBL2027
 IC50 8.15 7.925 7.0 2
Niemann-Pick C1-like 1 protein
CHEMBL5301
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 7.89 7.5667 13.0 3
NPC1-like intracellular cholesterol transporter 1
CHEMBL5161
 IC50 7.8 7.8 16.0 1
Niemann-Pick C1-like 1 protein
CHEMBL5302
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NPC1-like intracellular cholesterol transporter 1 IC50 = 7.0 nM 8.15 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
Niemann-Pick C1-like 1 protein IC50 = 8.0 nM 8.1 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
Unchecked IC50 = 13.0 nM 7.89 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
NPC1-like intracellular cholesterol transporter 1 IC50 = 16.0 nM 7.8 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
NPC1-like intracellular cholesterol transporter 1 IC50 = 20.0 nM 7.7 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
Niemann-Pick C1-like 1 protein IC50 = 20.0 nM 7.7 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
Unchecked IC50 = 22.0 nM 7.66 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454
Unchecked IC50 = 71.0 nM 7.15 Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... 19410454

Literature References

PubMed DOI Target Context # Activities
19410454 10.1016/j.bmcl.2009.04.031 NPC1-like intracellular cholesterol transporter 1 3
19410454 10.1016/j.bmcl.2009.04.031 Unchecked 3
19410454 10.1016/j.bmcl.2009.04.031 Niemann-Pick C1-like 1 protein 2

Data from ChEMBL 36 via Core Engine