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Compound Detail

CHEMBL446073

OLEANOLIC ACID 3-O-SUCCINATE
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446073
Name OLEANOLIC ACID 3-O-SUCCINATE
Phase Preclinical
Structure Type MOL
InChI Key ZLVQQEYNCCJVLQ-VGBCDPHKSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

556.8
MW (Da)
7.65
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H52O6
MW 556.78
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.84

Activity Summary

IC50 11 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 5.37 5.37 4300.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 5.27 5.27 5360.0 1
BGC-823
CHEMBL614526
 IC50 5.25 5.25 5590.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.22 5.22 5970.0 3
A549
CHEMBL392
 IC50 5.18 5.18 6570.0 1
PC-3
CHEMBL390
 IC50 5.15 5.15 7110.0 1
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 4.46 4.46 34300.0 2
MCF7
CHEMBL387
 IC50 4.22 4.22 60700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholesteryl ester transfer protein IC50 = 4300.0 nM 5.37 Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... 28802120
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 5360.0 nM 5.27 Inhibition of TCPTP by pNPP assay 18707891
BGC-823 IC50 = 5590.0 nM 5.25 Cytotoxicity against human BGC823 cells by MTT assay 23434227
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5970.0 nM 5.22 Inhibition of PTP1B by pNPP assay 18707891
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5970.0 nM 5.22 Inhibition of PTP1B (unknown origin) -
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5970.0 nM 5.22 Inhibition of PTP1B (unknown origin) -
A549 IC50 = 6570.0 nM 5.18 Cytotoxicity against human A549 cells by MTT assay 23434227
PC-3 IC50 = 7110.0 nM 5.15 Cytotoxicity against human PC3 cells by MTT assay 23434227
Glycogen phosphorylase, muscle form IC50 = 34673.69 nM 4.46 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Glycogen phosphorylase, muscle form IC50 = 34300.0 nM 4.46 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
MCF7 IC50 = 60700.0 nM 4.22 Cytotoxicity against human MCF7 cells by MTT assay 23434227

Literature References

PubMed DOI Target Context # Activities
21439694 10.1016/j.ejmech.2011.02.053 Glycogen phosphorylase, muscle form 2
- 10.1007/s00044-010-9529-5 Tyrosine-protein phosphatase non-receptor type 1 2
28802120 10.1016/j.ejmech.2017.08.012 Cholesteryl ester transfer protein 2
9748372 10.1021/np9800710 Human immunodeficiency virus 1 1
9748372 10.1021/np9800710 H9 1
9748372 10.1021/np9800710 ADMET 1
18707891 10.1016/j.bmc.2008.07.080 Tyrosine-protein phosphatase non-receptor type 1 1
18707891 10.1016/j.bmc.2008.07.080 Tyrosine-protein phosphatase non-receptor type 2 1
23434227 10.1016/j.bmcl.2013.01.129 BGC-823 1
23434227 10.1016/j.bmcl.2013.01.129 MCF7 1
23434227 10.1016/j.bmcl.2013.01.129 A549 1
23434227 10.1016/j.bmcl.2013.01.129 PC-3 1

Data from ChEMBL 36 via Core Engine