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Compound Detail

CHEMBL3809403

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CC(C)=CCc1cc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)cc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809403
Phase Preclinical
Structure Type MOL
InChI Key QNLGNISMYMFVHP-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.30
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.33
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 1.81

Activity Summary

IC50 9 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.52 5.315 3000.0 2
HepG2
CHEMBL395
 IC50 5.36 5.36 4400.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6400.0 1
SW480
CHEMBL612544
 IC50 5.19 5.175 6500.0 2
MCF7
CHEMBL387
 IC50 5.18 5.18 6600.0 1
LoVo
CHEMBL614721
 IC50 5.15 5.15 7050.0 1
SW-620
CHEMBL612262
 IC50 5.13 5.13 7330.0 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 = 3000.0 nM 5.52 Inhibition of recombinant human PTP1B assessed as hydrolysis of p-nitrophenyl ph... 26841168
HepG2 IC50 = 4400.0 nM 5.36 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 26841168
SW480 IC50 = 6500.0 nM 5.19 Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... 26841168
A549 IC50 = 6400.0 nM 5.19 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 26841168
MCF7 IC50 = 6600.0 nM 5.18 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 26841168
SW480 IC50 = 6970.0 nM 5.16 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 38142509
LoVo IC50 = 7050.0 nM 5.15 Antiproliferative activity against human LoVo cells assessed as inhibition of ce... 38142509
SW-620 IC50 = 7330.0 nM 5.13 Antiproliferative activity against human SW620 cells assessed as inhibition of c... 38142509
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 7700.0 nM 5.11 Inhibition of recombinant human PTP1B (1 to 321 residues) expressed in Escherich... 32196343

Literature References

PubMed DOI Target Context # Activities
29224994 10.1016/j.bmc.2017.11.046 Mus musculus 6
26841168 10.1021/acs.jnatprod.5b00877 Tyrosine-protein phosphatase non-receptor type 1 2
26841168 10.1021/acs.jnatprod.5b00877 HepG2 1
26841168 10.1021/acs.jnatprod.5b00877 SW480 1
26841168 10.1021/acs.jnatprod.5b00877 A549 1
26841168 10.1021/acs.jnatprod.5b00877 MCF7 1
26841168 10.1021/acs.jnatprod.5b00877 MDCK 1
32196343 10.1021/acs.jnatprod.9b00262 Tyrosine-protein phosphatase non-receptor type 1 1
33753259 10.1016/j.bmcl.2021.127967 PANC-1 1
33753259 10.1016/j.bmcl.2021.127967 MIA PaCa-2 1
33753259 10.1016/j.bmcl.2021.127967 PSN1 1
33753259 10.1016/j.bmcl.2021.127967 Unchecked 1
38142509 10.1016/j.ejmech.2023.116040 SW480 1
38142509 10.1016/j.ejmech.2023.116040 SW-620 1
38142509 10.1016/j.ejmech.2023.116040 LoVo 1

Data from ChEMBL 36 via Core Engine