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Compound Detail

CHEMBL109252

CORONARIN E
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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/c1ccoc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109252
Name CORONARIN E
Phase Preclinical
Structure Type MOL
InChI Key QXVXYNOIXUIXBI-NDLVVHCESA-N

Known Names

Coranorin E
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
1
Known Names

Molecular Properties

284.4
MW (Da)
6.09
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.60
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 C20H28O
MW 284.44
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.92

Activity Summary

IC50 4 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.51 4.51 31210.0 1
THP-1
CHEMBL614245
 IC50 4.47 4.47 33990.0 1
A-375
CHEMBL613859
 IC50 4.44 4.44 36580.0 1
A549
CHEMBL392
 IC50 4.27 4.27 53260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 31210.0 nM 4.51 Cytotoxicity against human HL60 cells by MTT assay 19782567
THP-1 IC50 = 33990.0 nM 4.47 Cytotoxicity against human THP1 cells by MTT assay 19782567
A-375 IC50 = 36580.0 nM 4.44 Cytotoxicity against human A375 cells by MTT assay 19782567
A549 IC50 = 53260.0 nM 4.27 Cytotoxicity against human A549 cells by MTT assay 19782567

Literature References

PubMed DOI Target Context # Activities
20196571 10.1021/np900568k K562 3
9873721 10.1016/s0960-894x(98)00603-9 P388 1
9873721 10.1016/s0960-894x(98)00603-9 B16 1
9873721 10.1016/s0960-894x(98)00603-9 SNU1 1
19782567 10.1016/j.bmcl.2009.09.032 THP-1 1
19782567 10.1016/j.bmcl.2009.09.032 HL-60 1
19782567 10.1016/j.bmcl.2009.09.032 A-375 1
19782567 10.1016/j.bmcl.2009.09.032 A549 1

Data from ChEMBL 36 via Core Engine