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Compound Detail

CHEMBL2437370

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COc1c(/C=C/C(=O)c2ccc(O)c(O)c2)ccc(O)c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437370
Phase Preclinical
Structure Type MOL
InChI Key RDYZHQQZLIBKBP-WEVVVXLNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.22
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O5
MW 354.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.20

Activity Summary

IC50 3 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.61 5.61 2440.0 1
RAW264.7
CHEMBL612557
 IC50 5.03 5.03 9350.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.22 4.22 59500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2440.0 nM 5.61 Inhibition of LPS-induced NF-kappaB transcription (unknown origin) expressed in ... 28522265
RAW264.7 IC50 = 9350.0 nM 5.03 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 28522265
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 59500.0 nM 4.22 Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate 24047800

Literature References

PubMed DOI Target Context # Activities
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 2
28522265 10.1016/j.bmc.2017.05.009 Unchecked 2
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 Tyrosine-protein phosphatase non-receptor type 1 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1

Data from ChEMBL 36 via Core Engine