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Compound Detail

CHEMBL600614

TORMENTIC ACID METHYL ESTER
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COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600614
Name TORMENTIC ACID METHYL ESTER
Phase Preclinical
Structure Type MOL
InChI Key RQWXHGLRDYGNGZ-BPKREVGBSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
5.26
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H50O5
MW 502.74
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.26

Activity Summary

IC50 9 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 5.03 5.03 9400.0 1
NIH3T3
CHEMBL614822
 IC50 4.81 4.81 15600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.635 17000.0 2
A2780
CHEMBL614004
 IC50 4.62 4.62 23900.0 1
MCF7
CHEMBL387
 IC50 4.5 4.5 31300.0 1
DLD-1
CHEMBL614285
 IC50 4.43 4.43 37400.0 1
8505C
CHEMBL1075387
 IC50 4.38 4.38 42000.0 1
ADMET
CHEMBL612558
 IC50 4.32 4.32 47500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 9400.0 nM 5.03 Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed a... 20100662
NIH3T3 IC50 = 15600.0 nM 4.81 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22995818
NON-PROTEIN TARGET IC50 = 17000.0 nM 4.77 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22995818
A2780 IC50 = 23900.0 nM 4.62 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22995818
NON-PROTEIN TARGET IC50 = 31300.0 nM 4.5 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22995818
MCF7 IC50 = 31300.0 nM 4.5 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22995818
DLD-1 IC50 = 37400.0 nM 4.43 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22995818
8505C IC50 = 42000.0 nM 4.38 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 22995818
ADMET IC50 = 47500.0 nM 4.32 Cytotoxicity against human WW030272 cells after 96 hrs by SRB assay 22995818

Literature References

PubMed DOI Target Context # Activities
22995818 10.1016/j.ejmech.2012.08.032 8505C 5
22995818 10.1016/j.ejmech.2012.08.032 518A2 3
20100662 10.1016/j.bmc.2010.01.010 11-beta-hydroxysteroid dehydrogenase 1 2
22995818 10.1016/j.ejmech.2012.08.032 NON-PROTEIN TARGET 2
20100662 10.1016/j.bmc.2010.01.010 11-beta-hydroxysteroid dehydrogenase type 2 1
22995818 10.1016/j.ejmech.2012.08.032 A2780 1
22995818 10.1016/j.ejmech.2012.08.032 A549 1
22995818 10.1016/j.ejmech.2012.08.032 DLD-1 1
22995818 10.1016/j.ejmech.2012.08.032 MCF7 1
22995818 10.1016/j.ejmech.2012.08.032 NIH3T3 1
22995818 10.1016/j.ejmech.2012.08.032 ADMET 1

Data from ChEMBL 36 via Core Engine