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Compound Detail

CHEMBL498485

ICARITIN
🧪 Phase III
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🧪 Phase III
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498485
Name ICARITIN
Phase Phase III
Structure Type MOL
InChI Key TUUXBSASAQJECY-UHFFFAOYSA-N

Known Names

Icaritin SGN-162 SGN162
7
Targets
8
Activities
1
Assay Types
1
PK Parameters
20
Publications
3
Known Names
3
Indications

Molecular Properties

368.4
MW (Da)
4.09
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C21H20O6
MW 368.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.78

Indications

Carcinoma, Hepatocellular Breast Neoplasms Neoplasms

Activity Summary

IC50 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 6.05 6.05 900.0 1
cGMP-specific 3',5'-cyclic phosphodiesterase
CHEMBL1827
 IC50 5.66 5.66 2200.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 7000.0 1
RPMI-8226
CHEMBL614882
 IC50 4.68 4.68 20780.0 1
Vero
CHEMBL391
 IC50 4.67 4.67 21600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.6 4.44 24900.0 2
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 4.19 4.19 64490.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 4.3 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 900.0 nM 6.05 Antiproliferative activity against human Hep3B cells assessed as reduction in ce... 36745506
cGMP-specific 3',5'-cyclic phosphodiesterase IC50 = 2200.0 nM 5.66 Inhibition of human recombinant PDE5A1 expressed in COS7 cells 18778098
MCF7 IC50 = 7000.0 nM 5.16 Cytotoxicity against human MCF7 cells assessed as cell viability by MTT assay 26079090
RPMI-8226 IC50 = 20780.0 nM 4.68 Antiproliferative activity against human RPMI-8226 cells assessed as inhibition ... 34644502
Vero IC50 = 21600.0 nM 4.67 Cytotoxicity against African green monkey Vero cells assessed as cell viability ... 26079090
NON-PROTEIN TARGET IC50 = 24900.0 nM 4.6 Cytotoxicity against human MDA-MB-435S cells assessed as cell viability by MTT a... 26079090
NON-PROTEIN TARGET IC50 = 52090.0 nM 4.28 Cytotoxicity against human MCF7/ADR cells after 72 hrs by MTT assay 19523827
Lysine-specific histone demethylase 1A IC50 = 64490.0 nM 4.19 Inhibition of LSD1 (unknown origin) by fluorescence assay 30552007

Literature References

PubMed DOI Target Context # Activities
28636355 10.1021/acs.jmedchem.7b00380 Staphylococcus aureus 16
28636355 10.1021/acs.jmedchem.7b00380 Unchecked 12
19523827 10.1016/j.bmcl.2009.05.103 Unchecked 6
22578462 10.1016/j.bmcl.2012.04.081 Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19523827 10.1016/j.bmcl.2009.05.103 ATP-dependent translocase ABCB1 2
26508549 10.1016/j.bmcl.2015.10.034 Isocitrate dehydrogenase [NADP] cytoplasmic 2
26079090 10.1016/j.ejmech.2015.06.006 Vero 1
38972080 10.1016/j.ejmech.2024.116646 ADMET 1
30552007 10.1016/j.bmc.2018.12.013 Lysine-specific histone demethylase 1A 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28636355 10.1021/acs.jmedchem.7b00380 Bacillus cereus 1
28636355 10.1021/acs.jmedchem.7b00380 Lipid bilayer 1
18778098 10.1021/np800049y cGMP-specific 3',5'-cyclic phosphodiesterase 1
26079090 10.1016/j.ejmech.2015.06.006 A549 1
26079090 10.1016/j.ejmech.2015.06.006 MCF7 1
26079090 10.1016/j.ejmech.2015.06.006 NON-PROTEIN TARGET 1
19523827 10.1016/j.bmcl.2009.05.103 NON-PROTEIN TARGET 1
19523827 10.1016/j.bmcl.2009.05.103 NCI/ADR-RES 1

Data from ChEMBL 36 via Core Engine