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Compound Detail

CHEMBL510279

DIHYDROXANTHOHUMOL
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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510279
Name DIHYDROXANTHOHUMOL
Phase Preclinical
Structure Type MOL
InChI Key SVTCZHIDEDUTBH-UHFFFAOYSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.14
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O5
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.64

Activity Summary

IC50 9 meas. best 5.3
EC50 3 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.56 5.56 2757.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.55 5.55 2785.0 1
Streptococcus
CHEMBL612313
 EC50 5.52 5.52 3046.0 1
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.3 5.3 5000.4 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.11 5.11 7820.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9150.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.0 5.0 10000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.89 12970.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.88 4.88 13300.0 1
PC-3
CHEMBL390
 IC50 4.83 4.83 14730.0 1
RAW264.7
CHEMBL612557
 IC50 4.64 4.64 23000.0 1
HT-29
CHEMBL384
 IC50 4.13 4.13 74410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 2757.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2785.0 nM 5.55 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3046.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Calpain-2 catalytic subunit IC50 = 5000.36 nM 5.3 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -
Sentrin-specific protease 7 IC50 = 7820.0 nM 5.11 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
MCF7 IC50 = 9150.0 nM 5.04 Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay 23434138
Sentrin-specific protease 6 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
NON-PROTEIN TARGET IC50 = 12970.0 nM 4.89 Antioxidant activity assessed as concentration required for 50 % inhibition of m... 23434138
Sentrin-specific protease 8 IC50 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
PC-3 IC50 = 14730.0 nM 4.83 Cytotoxicity against human PC3 cells after 72 hrs by SRB assay 23434138
RAW264.7 IC50 = 23000.0 nM 4.64 Inhibition of LPS/IFN-gamma-induced NO production in mouse RAW264.7 cells after ... 15679315
HT-29 IC50 = 74410.0 nM 4.13 Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay 23434138

Literature References

PubMed DOI Target Context # Activities
15679315 10.1021/np0499113 RAW264.7 3
23434138 10.1016/j.bmc.2013.01.026 HT-29 1
23434138 10.1016/j.bmc.2013.01.026 PC-3 1
23434138 10.1016/j.bmc.2013.01.026 MCF7 1
23434138 10.1016/j.bmc.2013.01.026 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine