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Compound Detail

CHEMBL215254

TANSHINONE IIB
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Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215254
Name TANSHINONE IIB
Phase Preclinical
Structure Type MOL
InChI Key XDUXBBDRILEIEZ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.22
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O4
MW 310.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 2.23

Activity Summary

IC50 6 meas. best 5.32
Ki 1 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
EZH2/SUZ12/EED complex
CHEMBL3137286
 IC50 5.32 5.32 4800.0 1
Replicase polyprotein 1a
CHEMBL3927
 IC50 4.97 4.6525 10700.0 4
RAW264.7
CHEMBL612557
 IC50 4.81 4.81 15550.0 1
Replicase polyprotein 1a
CHEMBL3927
 Ki 4.67 4.67 21600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EZH2/SUZ12/EED complex IC50 = 4800.0 nM 5.32 Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein ... 24767850
Replicase polyprotein 1a IC50 = 10700.0 nM 4.97 Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-... 22884354
RAW264.7 IC50 = 15550.0 nM 4.81 Inhibition of TRAP activity in RANKL-induced osteoclastogenesis in RAW 264.7 cel... 16872829
Replicase polyprotein 1a IC50 = 18000.0 nM 4.75 Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-... 22884354
Replicase polyprotein 1a Ki = 21600.0 nM 4.67 Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (... 22884354
Replicase polyprotein 1a IC50 = 24800.0 nM 4.61 Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dab... 22884354
Replicase polyprotein 1a IC50 = 52000.0 nM 4.28 Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL... 22884354

Literature References

PubMed DOI Target Context # Activities
22884354 10.1016/j.bmc.2012.07.038 Replicase polyprotein 1a 11
16872829 10.1016/j.bmcl.2006.07.019 RAW264.7 2
24767850 10.1016/j.bmcl.2014.04.010 EZH2/SUZ12/EED complex 2
22884354 10.1016/j.bmc.2012.07.038 Unchecked 1
22884354 10.1016/j.bmc.2012.07.038 Papain 1
22884354 10.1016/j.bmc.2012.07.038 Protease 1

Data from ChEMBL 36 via Core Engine