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Compound Detail

CHEMBL511204

YUNNACORONARIN D
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CC1(C)CCC[C@]2(C)[C@@H](/C=C/c3ccoc3)C(CO)=CC(=O)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511204
Name YUNNACORONARIN D
Phase Preclinical
Structure Type MOL
InChI Key WXFNTSIVLQOLIB-CMJFGQFFSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.24
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O3
MW 314.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.77

Activity Summary

IC50 4 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.44 4.44 36430.0 1
A-375
CHEMBL613859
 IC50 4.38 4.38 41910.0 1
A549
CHEMBL392
 IC50 4.29 4.29 51240.0 1
THP-1
CHEMBL614245
 IC50 4.23 4.23 59490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 36430.0 nM 4.44 Cytotoxicity against human HL60 cells by MTT assay 19782567
A-375 IC50 = 41910.0 nM 4.38 Cytotoxicity against human A375 cells by MTT assay 19782567
A549 IC50 = 51240.0 nM 4.29 Cytotoxicity against human A549 cells by MTT assay 19782567
THP-1 IC50 = 59490.0 nM 4.23 Cytotoxicity against human THP1 cells by MTT assay 19782567

Literature References

PubMed DOI Target Context # Activities
19332371 10.1016/j.bmcl.2009.03.045 Unchecked 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
20303755 10.1016/j.bmcl.2010.02.101 A549 1
20303755 10.1016/j.bmcl.2010.02.101 MCF7 1
20303755 10.1016/j.bmcl.2010.02.101 HL-60 1
20303755 10.1016/j.bmcl.2010.02.101 CHO 1
20303755 10.1016/j.bmcl.2010.02.101 A-375 1

Data from ChEMBL 36 via Core Engine