Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL387861

METHYL SHOREATE
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387861
Name METHYL SHOREATE
Phase Preclinical
Structure Type MOL
InChI Key TWFMQZXDUHCZFN-SRACOBAWSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

488.8
MW (Da)
7.09
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.32
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 C31H52O4
MW 488.75
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.79

Activity Summary

IC50 11 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.25 4.735 5600.0 2
HepG2
CHEMBL395
 IC50 5.2 5.2 6300.0 1
A549
CHEMBL392
 IC50 4.89 4.89 12900.0 1
K562
CHEMBL385
 IC50 4.7 4.7 20100.0 1
ADMET
CHEMBL612558
 IC50 4.7 4.3375 20100.0 4
KB
CHEMBL398
 IC50 4.18 4.18 66600.0 1
COLO 205
CHEMBL614561
 IC50 4.17 4.17 67700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5600.0 nM 5.25 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 24547740
HepG2 IC50 = 6300.0 nM 5.2 Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... 24547740
A549 IC50 = 12900.0 nM 4.89 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 24547740
ADMET IC50 = 20100.0 nM 4.7 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
K562 IC50 = 20100.0 nM 4.7 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 47100.0 nM 4.33 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
ADMET IC50 = 50900.0 nM 4.29 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
MCF7 IC50 = 59700.0 nM 4.22 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
KB IC50 = 66600.0 nM 4.18 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 67700.0 nM 4.17 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 93500.0 nM 4.03 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076

Literature References

PubMed DOI Target Context # Activities
17346076 10.1021/np060631s ADMET 4
17346076 10.1021/np060631s KB 1
17346076 10.1021/np060631s K562 1
17346076 10.1021/np060631s MCF7 1
17346076 10.1021/np060631s COLO 205 1
24547740 10.1021/np400700g HepG2 1
24547740 10.1021/np400700g MCF7 1
24547740 10.1021/np400700g A549 1
24547740 10.1021/np400700g RAW264.7 1

Data from ChEMBL 36 via Core Engine