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Compound Detail

CHEMBL1278089

CHOLESTAN-3beta,5alpha,6beta-TRIOL
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1278089
Name CHOLESTAN-3beta,5alpha,6beta-TRIOL
Phase Preclinical
Structure Type MOL
InChI Key YMMFNKXZULYSOQ-RUXQDQFYSA-N
10
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.7
MW (Da)
5.55
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H48O3
MW 420.68
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.68

Activity Summary

IC50 19 meas. best 5.3
EC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NPC1-like intracellular cholesterol transporter 1
CHEMBL2027
 EC50 5.77 5.77 1700.0 1
LAMA-84
CHEMBL2366090
 IC50 5.3 5.3 5000.0 2
HT-29
CHEMBL384
 IC50 4.99 4.9233 10300.0 3
HepG2
CHEMBL395
 IC50 4.96 4.96 10900.0 2
MCF7
CHEMBL387
 IC50 4.87 4.87 13600.0 2
ADMET
CHEMBL612558
 IC50 4.82 4.7533 15200.0 3
PC-3
CHEMBL390
 IC50 4.76 4.76 17400.0 2
SH-SY5Y
CHEMBL614910
 IC50 4.76 4.76 17200.0 1
A549
CHEMBL392
 IC50 4.75 4.75 17900.0 2
BJ
CHEMBL614358
 IC50 4.74 4.735 18400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NPC1-like intracellular cholesterol transporter 1 EC50 = 1700.0 nM 5.77 Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) express... 24928400
LAMA-84 IC50 = 5000.0 nM 5.3 Cytotoxicity against human LAMA-84 cells after 48 hrs by Alamar blue assay 20931970
LAMA-84 IC50 = 5000.0 nM 5.3 Cytotoxicity against human LAMA-84 cells assessed as cell viability after 48 hrs... 21797280
HT-29 IC50 = 10300.0 nM 4.99 Cytotoxicity against human HT-29 cells after 96 hrs by Alamar blue assay 20931970
HepG2 IC50 = 10900.0 nM 4.96 Cytotoxicity against human HepG2 cells after 48 hrs by Alamar blue assay 20931970
HepG2 IC50 = 10900.0 nM 4.96 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 21797280
HT-29 IC50 = 12900.0 nM 4.89 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay 20931970
HT-29 IC50 = 12900.0 nM 4.89 Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... 21797280
MCF7 IC50 = 13600.0 nM 4.87 Cytotoxicity against human MCF7 cells after 48 hrs by Alamar blue assay 20931970
MCF7 IC50 = 13600.0 nM 4.87 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 21797280
ADMET IC50 = 15200.0 nM 4.82 Cytotoxicity against HMEC1 cells after 48 hrs by Alamar blue assay 20931970
PC-3 IC50 = 17400.0 nM 4.76 Cytotoxicity against human PC3 cells after 48 hrs by Alamar blue assay 20931970
SH-SY5Y IC50 = 17200.0 nM 4.76 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21797280
PC-3 IC50 = 17400.0 nM 4.76 Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... 21797280
A549 IC50 = 17900.0 nM 4.75 Cytotoxicity against human A549 cells after 48 hrs by Alamar blue assay 20931970
A549 IC50 = 17900.0 nM 4.75 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 21797280
BJ IC50 = 18400.0 nM 4.74 Cytotoxicity against human BJ cells assessed as cell viability after 48 hrs by a... 21797280
BJ IC50 = 18600.0 nM 4.73 Cytotoxicity against human BJ cells after 48 hrs by Alamar blue assay 20931970
ADMET IC50 = 19100.0 nM 4.72 Cytotoxicity against human ARPE19 cells after 48 hrs by Alamar blue assay 20931970
ADMET IC50 = 19100.0 nM 4.72 Cytotoxicity against human ARPE19 cells assessed as cell viability after 48 hrs ... 21797280

Literature References

PubMed DOI Target Context # Activities
20931970 10.1021/jm1007769 ADMET 2
21797280 10.1021/jm200803d HT-29 2
20931970 10.1021/jm1007769 No relevant target 2
20931970 10.1021/jm1007769 HT-29 2
21797280 10.1021/jm200803d A549 1
31902650 10.1016/j.bmc.2019.115298 Sterol regulatory element-binding protein 1 1
23830695 10.1016/j.bmc.2013.06.022 Unchecked 1
21797280 10.1021/jm200803d ADMET 1
21797280 10.1021/jm200803d BJ 1
21797280 10.1021/jm200803d PC-3 1
21797280 10.1021/jm200803d SH-SY5Y 1
21797280 10.1021/jm200803d LAMA-84 1
21797280 10.1021/jm200803d HepG2 1
21797280 10.1021/jm200803d MCF7 1
20931970 10.1021/jm1007769 Unchecked 1
20931970 10.1021/jm1007769 BJ 1
20931970 10.1021/jm1007769 MCF7 1
20931970 10.1021/jm1007769 HepG2 1
20931970 10.1021/jm1007769 PC-3 1
20931970 10.1021/jm1007769 A549 1

Data from ChEMBL 36 via Core Engine