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Compound Detail

CHEMBL2376818

ISOYUANHUADINE
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C=C(C)[C@@]12OC3(/C=C/C=C\CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376818
Name ISOYUANHUADINE
Phase Preclinical
Structure Type MOL
InChI Key NHELFTYSELEEFD-COIZZEIWSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

586.7
MW (Da)
2.41
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H42O10
MW 586.68
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 3.77

Activity Summary

IC50 10 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.19 6.19 640.0 1
HT-1080
CHEMBL614580
 IC50 4.83 4.83 14890.0 1
K562
CHEMBL385
 IC50 4.76 4.76 17540.0 1
U-937
CHEMBL612794
 IC50 4.76 4.76 17430.0 1
HL-60
CHEMBL383
 IC50 4.75 4.75 17720.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.67 4.67 21520.0 1
MCF7
CHEMBL387
 IC50 4.63 4.63 23450.0 1
A549
CHEMBL392
 IC50 4.62 4.62 24120.0 1
HepG2
CHEMBL395
 IC50 4.52 4.52 30000.0 1
HCT-116
CHEMBL394
 IC50 4.49 4.49 32310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 640.0 nM 6.19 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23558238
HT-1080 IC50 = 14890.0 nM 4.83 Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay 23558238
K562 IC50 = 17540.0 nM 4.76 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23558238
U-937 IC50 = 17430.0 nM 4.76 Cytotoxicity against human U937 cells after 48 hrs by MTT assay 23558238
HL-60 IC50 = 17720.0 nM 4.75 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23558238
NON-PROTEIN TARGET IC50 = 21520.0 nM 4.67 Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay 23558238
MCF7 IC50 = 23450.0 nM 4.63 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 23558238
A549 IC50 = 24120.0 nM 4.62 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23558238
HepG2 IC50 = 30000.0 nM 4.52 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23558238
HCT-116 IC50 = 32310.0 nM 4.49 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 23558238

Literature References

PubMed DOI Target Context # Activities
23558238 10.1016/j.bmcl.2013.03.025 K562 1
23558238 10.1016/j.bmcl.2013.03.025 U-937 1
23558238 10.1016/j.bmcl.2013.03.025 HL-60 1
23558238 10.1016/j.bmcl.2013.03.025 HT-1080 1
23558238 10.1016/j.bmcl.2013.03.025 NON-PROTEIN TARGET 1
23558238 10.1016/j.bmcl.2013.03.025 A549 1
23558238 10.1016/j.bmcl.2013.03.025 HCT-116 1
23558238 10.1016/j.bmcl.2013.03.025 HepG2 1
23558238 10.1016/j.bmcl.2013.03.025 MCF7 1
23558238 10.1016/j.bmcl.2013.03.025 HeLa 1

Data from ChEMBL 36 via Core Engine