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Compound Detail

CHEMBL469284

BETULONE
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C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469284
Name BETULONE
Phase Preclinical
Structure Type MOL
InChI Key JYDNKGUBLIKNAM-CNRMHUMKSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.7
MW (Da)
7.21
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O2
MW 440.71
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.26

Activity Summary

IC50 10 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.52 5.52 3000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.39 5.39 4100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.88 4.644 13250.0 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.72 4.72 18900.0 1
L6
CHEMBL614793
 IC50 4.65 4.65 22200.0 1
B16
CHEMBL381
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Antiplasmodial activity against chloroquine- and pyrimethamine-resistant Plasmod... 21438586
Human immunodeficiency virus 1 IC50 = 4100.0 nM 5.39 Antiviral activity against HIV1 NL4.3-Ren infected in human MT2 cells assessed a... 25927586
NON-PROTEIN TARGET IC50 = 13250.0 nM 4.88 Cytotoxicity against human TE32 cells measured after 72 hrs by MTT assay 27721148
NON-PROTEIN TARGET IC50 = 18220.0 nM 4.74 Cytotoxicity against human MS cells measured after 72 hrs by MTT assay 27721148
Trypanosoma brucei rhodesiense IC50 = 18900.0 nM 4.72 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 bloodstre... 21438586
L6 IC50 = 22200.0 nM 4.65 Cytotoxicity against rat L6 cells after 72 hrs by microplate fluorimetry 21438586
NON-PROTEIN TARGET IC50 = 22480.0 nM 4.65 Cytotoxicity against human Hep2 cells measured after 72 hrs by MTT assay 27721148
B16 IC50 = 29300.0 nM 4.53 Growth inhibition of mouse B16 2F2 cells after 3 days 12027734
NON-PROTEIN TARGET IC50 = 32940.0 nM 4.48 Cytotoxicity against human A549 cells measured after 72 hrs by MTT assay 27721148
NON-PROTEIN TARGET IC50 = 34030.0 nM 4.47 Cytotoxicity against human HCT116 cells measured after 72 hrs by MTT assay 27721148

Literature References

PubMed DOI Target Context # Activities
27721148 10.1016/j.ejmech.2016.09.065 NON-PROTEIN TARGET 5
24467317 10.1021/np400851k NON-PROTEIN TARGET 4
29120172 10.1021/acs.jnatprod.7b00177 Vero 2
29120172 10.1021/acs.jnatprod.7b00177 MDA-MB-231 2
25927586 10.1021/np501025r Human immunodeficiency virus 1 2
29120172 10.1021/acs.jnatprod.7b00177 KB 2
29120172 10.1021/acs.jnatprod.7b00177 HeLa 2
29120172 10.1021/acs.jnatprod.7b00177 HEp-2 2
29120172 10.1021/acs.jnatprod.7b00177 HEK293 2
29120172 10.1021/acs.jnatprod.7b00177 SiHa 2
12027734 10.1021/np0104673 B16 2
29120172 10.1021/acs.jnatprod.7b00177 MCF7 2
29120172 10.1021/acs.jnatprod.7b00177 DU-145 2
16038541 10.1021/np058016w Vero 1
16038541 10.1021/np058016w Staphylococcus saprophyticus 1
16038541 10.1021/np058016w Staphylococcus epidermidis 1
16038541 10.1021/np058016w Staphylococcus aureus 1
16038541 10.1021/np058016w Candida albicans 1
16038541 10.1021/np058016w Salmonella 1
16038541 10.1021/np058016w Proteus mirabilis 1

Data from ChEMBL 36 via Core Engine