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Compound Detail

CHEMBL1825079

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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[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 CHEMBL1825079
Phase Preclinical
Structure Type MOL
InChI Key XOUZTYUNBKJPDT-HTYANLOZSA-N

Known Names

Cholestane-3b,5a,6b,7b-tetrol
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

436.7
MW (Da)
4.53
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.51
QED
0
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 C27H48O4
MW 436.68
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 2.61

Activity Summary

IC50 9 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.29 5.29 5100.0 1
MCF7
CHEMBL387
 IC50 4.88 4.88 13100.0 1
HT-29
CHEMBL384
 IC50 4.86 4.86 13900.0 1
HepG2
CHEMBL395
 IC50 4.86 4.86 13800.0 1
PC-3
CHEMBL390
 IC50 4.76 4.76 17400.0 1
A549
CHEMBL392
 IC50 4.76 4.76 17300.0 1
BJ
CHEMBL614358
 IC50 4.71 4.71 19300.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.7 4.7 20200.0 1
ADMET
CHEMBL612558
 IC50 4.67 4.67 21400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 5100.0 nM 5.29 Cytotoxicity against human LAMA-84 cells assessed as cell viability after 48 hrs... 21797280
MCF7 IC50 = 13100.0 nM 4.88 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 21797280
HT-29 IC50 = 13900.0 nM 4.86 Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... 21797280
HepG2 IC50 = 13800.0 nM 4.86 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 21797280
A549 IC50 = 17300.0 nM 4.76 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 21797280
PC-3 IC50 = 17400.0 nM 4.76 Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... 21797280
BJ IC50 = 19300.0 nM 4.71 Cytotoxicity against human BJ cells assessed as cell viability after 48 hrs by a... 21797280
SH-SY5Y IC50 = 20200.0 nM 4.7 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21797280
ADMET IC50 = 21400.0 nM 4.67 Cytotoxicity against human ARPE19 cells assessed as cell viability after 48 hrs ... 21797280

Literature References

PubMed DOI Target Context # Activities
21797280 10.1021/jm200803d HT-29 3
21797280 10.1021/jm200803d ADMET 2
21797280 10.1021/jm200803d LAMA-84 2
21797280 10.1021/jm200803d MCF7 2
21797280 10.1021/jm200803d SH-SY5Y 2
21797280 10.1021/jm200803d HepG2 2
21797280 10.1021/jm200803d A549 2
21797280 10.1021/jm200803d PC-3 2
21797280 10.1021/jm200803d BJ 2

Data from ChEMBL 36 via Core Engine