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Compound Detail

CHEMBL1825076

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CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1825076
Phase Preclinical
Structure Type MOL
InChI Key ZAEXAXAPTAFPCD-BSMCXZHXSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
6.13
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H50O4
MW 462.72
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 2.56

Activity Summary

IC50 10 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAMA-84
CHEMBL2366090
 IC50 5.41 5.41 3900.0 1
HT-29
CHEMBL384
 IC50 5.18 5.175 6600.0 2
MCF7
CHEMBL387
 IC50 4.96 4.96 11000.0 1
HepG2
CHEMBL395
 IC50 4.92 4.92 11900.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.91 4.91 12200.0 1
PC-3
CHEMBL390
 IC50 4.88 4.88 13200.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13300.0 1
BJ
CHEMBL614358
 IC50 4.87 4.87 13400.0 1
ADMET
CHEMBL612558
 IC50 4.75 4.75 17900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAMA-84 IC50 = 3900.0 nM 5.41 Cytotoxicity against human LAMA-84 cells assessed as cell viability after 48 hrs... 21797280
HT-29 IC50 = 6600.0 nM 5.18 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth aft... 21797280
HT-29 IC50 = 6800.0 nM 5.17 Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... 21797280
MCF7 IC50 = 11000.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 21797280
HepG2 IC50 = 11900.0 nM 4.92 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 21797280
SH-SY5Y IC50 = 12200.0 nM 4.91 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21797280
A549 IC50 = 13300.0 nM 4.88 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 21797280
PC-3 IC50 = 13200.0 nM 4.88 Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ... 21797280
BJ IC50 = 13400.0 nM 4.87 Cytotoxicity against human BJ cells assessed as cell viability after 48 hrs by a... 21797280
ADMET IC50 = 17900.0 nM 4.75 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 1
21797280 10.1021/jm200803d LAMA-84 1
21797280 10.1021/jm200803d MCF7 1
21797280 10.1021/jm200803d SH-SY5Y 1
21797280 10.1021/jm200803d HepG2 1
21797280 10.1021/jm200803d A549 1
21797280 10.1021/jm200803d PC-3 1
21797280 10.1021/jm200803d BJ 1

Data from ChEMBL 36 via Core Engine