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Compound Detail

CHEMBL3808919

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CC(C)=CCc1c(O)ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3808919
Phase Preclinical
Structure Type MOL
InChI Key KKFAKKIIFUFASS-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.66

Activity Summary

IC50 6 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.4 5.76 400.0 2
HepG2
CHEMBL395
 IC50 5.96 5.96 1100.0 1
MCF7
CHEMBL387
 IC50 5.22 5.22 6000.0 1
SW480
CHEMBL612544
 IC50 5.19 5.19 6400.0 1
A549
CHEMBL392
 IC50 5.15 5.15 7100.0 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 = 400.0 nM 6.4 Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl ph... 26841168
HepG2 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 26841168
MCF7 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26841168
SW480 IC50 = 6400.0 nM 5.19 Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... 26841168
A549 IC50 = 7100.0 nM 5.15 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 26841168
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 7500.0 nM 5.12 Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherich... 32196343

Literature References

PubMed DOI Target Context # Activities
32196343 10.1021/acs.jnatprod.9b00262 Tyrosine-protein phosphatase non-receptor type 1 2
26841168 10.1021/acs.jnatprod.5b00877 Tyrosine-protein phosphatase non-receptor type 1 2
28522265 10.1016/j.bmc.2017.05.009 HepG2 1
32196343 10.1021/acs.jnatprod.9b00262 Unchecked 1
32196343 10.1021/acs.jnatprod.9b00262 HepG2 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
26841168 10.1021/acs.jnatprod.5b00877 HepG2 1
28522265 10.1016/j.bmc.2017.05.009 SW480 1
28522265 10.1016/j.bmc.2017.05.009 MCF7 1
26841168 10.1021/acs.jnatprod.5b00877 MDCK 1
26841168 10.1021/acs.jnatprod.5b00877 Acetylcholinesterase 1
26841168 10.1021/acs.jnatprod.5b00877 MCF7 1
26841168 10.1021/acs.jnatprod.5b00877 A549 1
26841168 10.1021/acs.jnatprod.5b00877 SW480 1

Data from ChEMBL 36 via Core Engine