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Compound Detail

CHEMBL2437376

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CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437376
Phase Preclinical
Structure Type MOL
InChI Key VSUQUSVBOASRIA-QHCPKHFHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
5.79
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O4
MW 390.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 2.50

Activity Summary

IC50 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.3 5.3 5000.0 1
SW480
CHEMBL612544
 IC50 5.01 5.01 9840.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 12930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5000.0 nM 5.3 Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins 28140583
SW480 IC50 = 9840.0 nM 5.01 Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... 28522265
MCF7 IC50 = 12930.0 nM 4.89 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28522265

Literature References

PubMed DOI Target Context # Activities
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 3
28522265 10.1016/j.bmc.2017.05.009 MCF7 2
28522265 10.1016/j.bmc.2017.05.009 SW480 2
28140583 10.1021/acs.jnatprod.6b00783 SW480 1
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1
28140583 10.1021/acs.jnatprod.6b00783 MCF7 1
28140583 10.1021/acs.jnatprod.6b00783 A549 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28835349 10.1016/j.bmc.2017.08.018 Nuclear factor erythroid 2-related factor 2 1
28522265 10.1016/j.bmc.2017.05.009 Mushroom tyrosinase 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 Unchecked 1
28522265 10.1016/j.bmc.2017.05.009 RAW264.7 1
28522265 10.1016/j.bmc.2017.05.009 HEK-293T 1
28522265 10.1016/j.bmc.2017.05.009 L02 1
28522265 10.1016/j.bmc.2017.05.009 HepG2 1

Data from ChEMBL 36 via Core Engine