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Compound Detail

CHEMBL202346

MASLINIC ACID METHYL ESTER
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COC(=O)[C@]12CCC(C)(C)C[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 CHEMBL202346
Name MASLINIC ACID METHYL ESTER
Phase Preclinical
Structure Type MOL
InChI Key OTDUGESKRJHFHR-SUXCAEKLSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
6.29
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.34
QED
1
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 C31H50O4
MW 486.74
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.21

Activity Summary

IC50 15 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.89 4.89 12800.0 2
8505C
CHEMBL1075387
 IC50 4.83 4.83 14700.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.81 4.81 15600.0 2
MCF7
CHEMBL387
 IC50 4.79 4.79 16300.0 2
A2780
CHEMBL614004
 IC50 4.76 4.755 17300.0 2
A549
CHEMBL392
 IC50 4.75 4.75 17800.0 2
NIH3T3
CHEMBL614822
 IC50 4.67 4.67 21400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 12800.0 nM 4.89 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
HT-29 IC50 = 12800.0 nM 4.89 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24361521
8505C IC50 = 14700.0 nM 4.83 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
8505C IC50 = 14700.0 nM 4.83 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24361521
NON-PROTEIN TARGET IC50 = 15600.0 nM 4.81 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 15600.0 nM 4.81 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24361521
MCF7 IC50 = 16300.0 nM 4.79 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 16300.0 nM 4.79 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24361521
A2780 IC50 = 17300.0 nM 4.76 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
A549 IC50 = 17800.0 nM 4.75 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
A549 IC50 = 17800.0 nM 4.75 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24361521
A2780 IC50 = 17800.0 nM 4.75 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24361521
NIH3T3 IC50 = 21400.0 nM 4.67 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 21400.0 nM 4.67 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24361521

Literature References

PubMed DOI Target Context # Activities
2832544 10.1021/np50054a031 Unchecked 5
2832544 10.1021/np50054a031 Raji 4
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1
16246555 10.1016/j.bmcl.2005.10.014 Glycogen phosphorylase, muscle form 1
25147151 10.1016/j.ejmech.2014.08.051 Carbonic anhydrase 2 1
24361521 10.1016/j.ejmech.2013.11.025 8505C 1
24361521 10.1016/j.ejmech.2013.11.025 A2780 1
24361521 10.1016/j.ejmech.2013.11.025 A549 1
24361521 10.1016/j.ejmech.2013.11.025 HT-29 1
24361521 10.1016/j.ejmech.2013.11.025 MCF7 1
24361521 10.1016/j.ejmech.2013.11.025 NIH3T3 1
24361521 10.1016/j.ejmech.2013.11.025 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 HT-29 1
24161703 10.1016/j.ejmech.2013.10.016 8505C 1
24161703 10.1016/j.ejmech.2013.10.016 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 MCF7 1
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
24161703 10.1016/j.ejmech.2013.10.016 A549 1
24161703 10.1016/j.ejmech.2013.10.016 NIH3T3 1
20100662 10.1016/j.bmc.2010.01.010 11-beta-hydroxysteroid dehydrogenase type 2 1

Data from ChEMBL 36 via Core Engine