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

CHEMBL464645

AVARONE
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=CCC[C@H]2[C@](C)(CC3=CC(=O)C=CC3=O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464645
Name AVARONE
Phase Preclinical
Structure Type MOL
InChI Key VPRHEJGLNUDEEH-LWILDLIXSA-N
14
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
4.81
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.54
QED
0
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 C21H28O2
MW 312.45
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 3.23

Activity Summary

IC50 24 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.51 5.505 3100.0 2
PBMC
CHEMBL613107
 IC50 5.35 5.335 4500.0 2
K562
CHEMBL385
 IC50 5.31 5.04 4900.0 2
HT-29
CHEMBL384
 IC50 5.22 5.205 6000.0 2
A549
CHEMBL392
 IC50 5.22 4.9767 6000.0 3
SK-MEL-28
CHEMBL614919
 IC50 5.22 5.205 6000.0 2
MDA-MB-453
CHEMBL614334
 IC50 4.78 4.78 16710.0 1
HeLa
CHEMBL399
 IC50 4.74 4.655 18120.0 2
Leishmania tropica
CHEMBL612881
 IC50 4.69 4.69 20280.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.505 23900.0 2
NCI-H460
CHEMBL396
 IC50 4.62 4.35 24000.0 2
Leishmania donovani
CHEMBL367
 IC50 4.55 4.55 28210.0 1
Radical scavenging activity
CHEMBL613712
 IC50 4.49 4.49 32100.0 1
HaCaT
CHEMBL614392
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3100.0 nM 5.51 Cytotoxicity was measured against neoplastic cultured P-388 cells of murine leuk... -
P388 IC50 = 3200.0 nM 5.5 Cytotoxic Activity against cultured cells of P-388 murine leukemia. 11312925
PBMC IC50 = 4500.0 nM 5.35 Cytotoxicity against human phytohemagglutininin-stimulated PBMC cells assessed a... 19995673
PBMC IC50 = 4800.0 nM 5.32 Cytotoxicity against human PBMC cells by MTT assay 19995673
K562 IC50 = 4900.0 nM 5.31 Cytotoxicity against human K562 cells by MTT assay 19995673
A549 IC50 = 6000.0 nM 5.22 Cytotoxicity was measured against neoplastic cultured A-549 cells of human lung ... -
HT-29 IC50 = 6000.0 nM 5.22 Cytotoxicity was measured against neoplastic cultured HT-29 cells of human colon... -
SK-MEL-28 IC50 = 6000.0 nM 5.22 Cytotoxicity was measured against neoplastic cultured MEL-28 cells of malign hum... -
A549 IC50 = 6400.0 nM 5.19 Cytotoxic activity against cultured cells of A-549 human lung carcinoma. 11312925
HT-29 IC50 = 6400.0 nM 5.19 Cytotoxic activity against cultured cells of HT-29 human colon carcinoma. 11312925
SK-MEL-28 IC50 = 6400.0 nM 5.19 Cytotoxic activity against cultured cells of MEL-28 malign human melanoma. 11312925
MDA-MB-453 IC50 = 16710.0 nM 4.78 Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h... 26476666
K562 IC50 = 17080.0 nM 4.77 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
HeLa IC50 = 18120.0 nM 4.74 Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ... 26476666
Leishmania tropica IC50 = 20280.0 nM 4.69 Antileishmanial activity against Leishmania tropica promastigotes assessed as in... 37421889
NON-PROTEIN TARGET IC50 = 23900.0 nM 4.62 Cytotoxicity against human Fem-X cells assessed as decrease in total cellular pr... 19995673
NCI-H460 IC50 = 24000.0 nM 4.62 Cytotoxicity against multidrug resistant human NCI-H460 cells after 72 hrs by MT... 27128177
HeLa IC50 = 26800.0 nM 4.57 Cytotoxicity against human HeLa cells assessed as decrease in total cellular pro... 19995673
Leishmania donovani IC50 = 28210.0 nM 4.55 Antileishmanial activity against Leishmania donovani BHU575 promastigotes assess... 37421889
A549 IC50 = 30030.0 nM 4.52 Cytotoxicity against human A549 cells assessed as cell survival after 72 hrs by ... 26476666

Literature References

PubMed DOI Target Context # Activities
27128177 10.1016/j.ejmech.2016.04.011 NCI-H460 15
27128177 10.1016/j.ejmech.2016.04.011 HaCaT 6
19995673 10.1016/j.ejmech.2009.11.033 PBMC 2
27128177 10.1016/j.ejmech.2016.04.011 ADMET 2
31980363 10.1016/j.bmc.2019.115279 SU.86.86 2
- 10.1021/np50069a027 Staphylococcus aureus 1
19007183 10.1021/np800318m Artemia salina 1
19007183 10.1021/np800318m Saccharomyces cerevisiae 1
19007183 10.1021/np800318m Bacillus spizizenii 1
19007183 10.1021/np800318m Escherichia coli 1
19091557 10.1016/j.bmcl.2008.11.068 Human immunodeficiency virus 1 1
2778453 10.1021/np50063a030 Agrobacterium tumefaciens 1
2778453 10.1021/np50063a030 Artemia 1
- 10.1021/np50069a027 Agrobacterium tumefaciens 1
- 10.1016/0960-894X(96)00326-5 SK-MEL-28 1
37421889 10.1016/j.ejmech.2023.115609 Leishmania tropica 1
- 10.1016/0960-894X(96)00326-5 A549 1
- 10.1016/0960-894X(96)00326-5 P388 1
11312925 10.1021/jm001048q SK-MEL-28 1
11312925 10.1021/jm001048q HT-29 1

Data from ChEMBL 36 via Core Engine