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Compound Detail

CHEMBL2376823

YUANHUAOATE B
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C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@H](O)[C@](O)(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376823
Name YUANHUAOATE B
Phase Preclinical
Structure Type MOL
InChI Key VVQJQELTMRCJIO-UTJZZAJOSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

620.6
MW (Da)
1.12
ALogP
11
HBA
5
HBD
172.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H36O11
MW 620.65
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 2.86

Activity Summary

IC50 10 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.43 6.43 370.0 1
HT-1080
CHEMBL614580
 IC50 6.23 6.23 590.0 1
U-937
CHEMBL612794
 IC50 4.84 4.84 14430.0 1
A549
CHEMBL392
 IC50 4.8 4.8 15910.0 1
HeLa
CHEMBL399
 IC50 4.68 4.68 20970.0 1
K562
CHEMBL385
 IC50 4.67 4.67 21310.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.63 4.63 23340.0 1
HepG2
CHEMBL395
 IC50 4.6 4.6 25090.0 1
HCT-116
CHEMBL394
 IC50 4.58 4.58 26470.0 1
HL-60
CHEMBL383
 IC50 4.57 4.57 27030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 370.0 nM 6.43 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 23558238
HT-1080 IC50 = 590.0 nM 6.23 Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay 23558238
U-937 IC50 = 14430.0 nM 4.84 Cytotoxicity against human U937 cells after 48 hrs by MTT assay 23558238
A549 IC50 = 15910.0 nM 4.8 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23558238
HeLa IC50 = 20970.0 nM 4.68 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23558238
K562 IC50 = 21310.0 nM 4.67 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23558238
NON-PROTEIN TARGET IC50 = 23340.0 nM 4.63 Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay 23558238
HepG2 IC50 = 25090.0 nM 4.6 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23558238
HCT-116 IC50 = 26470.0 nM 4.58 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 23558238
HL-60 IC50 = 27030.0 nM 4.57 Cytotoxicity against human HL60 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