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Compound Detail

CHEMBL2146517

METHYL TANSHINONATE
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COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2146517
Name METHYL TANSHINONATE
Phase Preclinical
Structure Type MOL
InChI Key YFDKIHAZVQFLRC-FQEVSTJZSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.40
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.59
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 C20H18O5
MW 338.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.98

Activity Summary

IC50 8 meas. best 5.13
Ki 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
CHEMBL2221345
 IC50 5.13 5.13 7340.0 2
Replicase polyprotein 1a
CHEMBL3927
 IC50 5.04 4.8967 9200.0 3
EZH2/SUZ12/EED complex
CHEMBL3137286
 IC50 5.02 5.02 9600.0 1
Replicase polyprotein 1a
CHEMBL3927
 Ki 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 7480.0 nM 5.13 Inhibition of HIF1 activation in human AGS cells assessed as inhibition of hypox... 17583950
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 7340.0 nM 5.13 Inhibition of HIF1 activation in human Hep3B cells assessed as inhibition of hyp... 17583950
Replicase polyprotein 1a IC50 = 9200.0 nM 5.04 Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-... 22884354
EZH2/SUZ12/EED complex IC50 = 9600.0 nM 5.02 Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein ... 24767850
Replicase polyprotein 1a Ki = 9700.0 nM 5.01 Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (... 22884354
Replicase polyprotein 1a IC50 = 10600.0 nM 4.97 Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-... 22884354
Replicase polyprotein 1a IC50 = 21100.0 nM 4.68 Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) using Dab... 22884354

Literature References

PubMed DOI Target Context # Activities
22884354 10.1016/j.bmc.2012.07.038 Replicase polyprotein 1a 11
17583950 10.1021/np060482d Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha 2
24767850 10.1016/j.bmcl.2014.04.010 EZH2/SUZ12/EED complex 2
17583950 10.1021/np060482d AGS 1
17583950 10.1021/np060482d NON-PROTEIN TARGET 1
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