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Compound Detail

CHEMBL578401

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[3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578401
Phase Preclinical
Structure Type MOL
InChI Key QVUSMROKGZCDDR-SUSVGSBASA-N
Parent Compound CHEMBL2068788
Active Moiety CHEMBL2068788
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
2.31
ALogP
8
HBA
5
HBD
157.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30FNO9
MW 571.58
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.57

Activity Summary

IC50 5 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NPC1-like intracellular cholesterol transporter 1
CHEMBL5161
 IC50 6.9 6.83 127.0 2
NPC1-like intracellular cholesterol transporter 1
CHEMBL2027
 IC50 6.82 6.76 150.0 2
NPC1-like intracellular cholesterol transporter 1
CHEMBL1075296
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NPC1-like intracellular cholesterol transporter 1 IC50 = 127.0 nM 6.9 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 = 150.0 nM 6.82 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 = 173.0 nM 6.76 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 = 200.0 nM 6.7 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 = 1200.0 nM 5.92 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