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Compound Detail

CHEMBL1911631

YUANHUADINE
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C=C(C)[C@@]12O[C@@]3(/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 CHEMBL1911631
Name YUANHUADINE
Phase Preclinical
Structure Type MOL
InChI Key NHELFTYSELEEFD-SVAWBNMMSA-N
18
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
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 22 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1993
CHEMBL1075527
 IC50 8.39 8.36 4.1 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.28 8.28 5.3 1
A549
CHEMBL392
 IC50 7.92 7.92 12.0 1
B16
CHEMBL381
 IC50 7.22 5.94 60.0 2
Nicotinamide N-methyltransferase
CHEMBL2346486
 IC50 5.4 5.4 4000.0 1
MCF7
CHEMBL387
 IC50 5.39 5.39 4110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 5.025 5600.0 2
PC-3
CHEMBL390
 IC50 5.13 5.13 7400.0 1
NCI-H358
CHEMBL614135
 IC50 5.04 5.04 9100.0 1
HCT-116
CHEMBL394
 IC50 4.99 4.74 10200.0 2
SW480
CHEMBL612544
 IC50 4.93 4.93 11800.0 1
T47D
CHEMBL614361
 IC50 4.9 4.9 12700.0 1
SK-HEP1
CHEMBL614912
 IC50 4.89 4.89 12900.0 1
U-937
CHEMBL612794
 IC50 4.83 4.83 14660.0 1
HeLa
CHEMBL399
 IC50 4.77 4.77 17060.0 1
K562
CHEMBL385
 IC50 4.65 4.65 22160.0 1
HepG2
CHEMBL395
 IC50 4.58 4.58 26270.0 1
HL-60
CHEMBL383
 IC50 4.52 4.52 30050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1993 IC50 = 4.1 nM 8.39 Antiproliferative activity against gefitinib resistant human NCI-H1993 cells aft... 21916433
NCI-H1993 IC50 = 4.7 nM 8.33 Antiproliferative activity against human NCI-H1993 cells after 3 days by SRB ass... 21916433
Human immunodeficiency virus 1 IC50 = 5.3 nM 8.28 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells measured on da... 31860304
A549 IC50 = 12.0 nM 7.92 Antiproliferative activity against human A549 cells after 3 days by SRB assay 21916433
B16 IC50 = 60.0 nM 7.22 Inhibition of melanin production in alpha-MSH stimulated mouse B16 cells after 7... 23623417
Nicotinamide N-methyltransferase IC50 = 4000.0 nM 5.4 Inhibition of NNMT (unknown origin) assessed as formation of MNA using nicotinam... 34458733
MCF7 IC50 = 4110.0 nM 5.39 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 23558238
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Antiproliferative activity against human H1299 cells after 3 days by SRB assay 21916433
PC-3 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human PC3 cells after 3 days by SRB assay 21916433
NCI-H358 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human NCI-H358 cells after 3 days by SRB assa... 21916433
HCT-116 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human HCT116 cells after 3 days by SRB assay 21916433
SW480 IC50 = 11800.0 nM 4.93 Antiproliferative activity against human SW480 cells after 3 days by SRB assay 21916433
T47D IC50 = 12700.0 nM 4.9 Antiproliferative activity against human T47D cells after 3 days by SRB assay 21916433
SK-HEP1 IC50 = 12900.0 nM 4.89 Antiproliferative activity against human SKHEP1 cells after 3 days by SRB assay 21916433
U-937 IC50 = 14660.0 nM 4.83 Cytotoxicity against human U937 cells after 48 hrs by MTT assay 23558238
NON-PROTEIN TARGET IC50 = 15750.0 nM 4.8 Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay 23558238
HeLa IC50 = 17060.0 nM 4.77 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23558238
B16 IC50 = 22000.0 nM 4.66 Cytotoxicity against alpha-MSH stimulated mouse B16 cells after 72 hrs by MTT as... 23623417
K562 IC50 = 22160.0 nM 4.65 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23558238
HepG2 IC50 = 26270.0 nM 4.58 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23558238

Literature References

PubMed DOI Target Context # Activities
21916433 10.1021/np2003512 A549 39
21916433 10.1021/np2003512 Hepatocyte growth factor receptor 10
21916433 10.1021/np2003512 Epidermal growth factor receptor 3
21916433 10.1021/np2003512 Serine/threonine-protein kinase mTOR 3
23623417 10.1016/j.bmcl.2013.03.096 B16 3
21916433 10.1021/np2003512 NCI-H292 2
21916433 10.1021/np2003512 Mus musculus 2
34458733 10.1039/D1MD00016K Nicotinamide N-methyltransferase 2
21916433 10.1021/np2003512 NCI-H1993 2
21916433 10.1021/np2003512 T47D 1
21916433 10.1021/np2003512 SNU-638 1
21916433 10.1021/np2003512 SK-HEP1 1
21916433 10.1021/np2003512 PC-3 1
21916433 10.1021/np2003512 MRC5 1
21916433 10.1021/np2003512 Unchecked 1
21916433 10.1021/np2003512 Mitogen-activated protein kinase; ERK1/ERK2 1
21916433 10.1021/np2003512 SW480 1
21916433 10.1021/np2003512 HCT-116 1
21916433 10.1021/np2003512 NCI-H358 1
21916433 10.1021/np2003512 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine