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

CHEMBL455098

beta-AMYRIN
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
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455098
Name beta-AMYRIN
Phase Preclinical
Structure Type MOL
InChI Key JFSHUTJDVKUMTJ-QHPUVITPSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

426.7
MW (Da)
8.17
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H50O
MW 426.73
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 3.29

Activity Summary

IC50 8 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4010.0 1
A549
CHEMBL392
 IC50 4.63 4.63 23550.0 1
HeLa
CHEMBL399
 IC50 4.55 4.55 27940.0 1
DU-145
CHEMBL613508
 IC50 4.55 4.55 27880.0 1
MCF7
CHEMBL387
 IC50 4.45 4.45 35310.0 1
B16
CHEMBL381
 IC50 4.31 4.31 48800.0 1
HEK293
CHEMBL614818
 IC50 4.03 4.03 94400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4010.0 nM 5.4 Inhibition of human carboxylesterase using 4-benzoyl-N-butyl-1,8-naphthalimide a... 33148492
A549 IC50 = 23550.0 nM 4.63 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28482219
DU-145 IC50 = 27880.0 nM 4.55 Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... 28482219
HeLa IC50 = 27940.0 nM 4.55 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 28482219
MCF7 IC50 = 35310.0 nM 4.45 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28482219
B16 IC50 = 48800.0 nM 4.31 Growth inhibition of mouse B16 2F2 cells after 3 days 12027734
HEK293 IC50 = 94400.0 nM 4.03 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 28482219

Literature References

PubMed DOI Target Context # Activities
28482219 10.1016/j.ejmech.2017.04.065 Spodoptera litura 6
- 10.1021/np50014a012 Phytophthora cactorum 3
29353722 10.1016/j.ejmech.2018.01.011 ADMET 3
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid 5-lipoxygenase 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
14510595 10.1021/np0301543 Aldo-keto reductase family 1 member B1 2
12027734 10.1021/np0104673 B16 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 1 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
20542692 10.1016/j.bmcl.2010.05.061 Mycobacterium tuberculosis 2
19447618 10.1016/j.bmcl.2009.04.129 MCF7 1
28482219 10.1016/j.ejmech.2017.04.065 MCF7 1
29064696 10.1021/acs.jnatprod.7b00241 L02 1
38600636 10.1021/acs.jnatprod.3c01291 HepG2 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
19447618 10.1016/j.bmcl.2009.04.129 HeLa 1
15104489 10.1021/np0303411 Mycobacterium tuberculosis 1
1710653 10.1021/np50073a012 Human immunodeficiency virus type 1 reverse transcriptase 1
17637068 10.1021/np070038q Trypanosoma brucei rhodesiense 1
17637068 10.1021/np070038q Unchecked 1

Data from ChEMBL 36 via Core Engine