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Compound Detail

CHEMBL3585679

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O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3585679
Phase Preclinical
Structure Type MOL
InChI Key VBLCSEMPFRLYCH-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.36
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O5
MW 360.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.14

Activity Summary

IC50 8 meas. best 4.88
Ki 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.88 4.88 13200.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 4.84 4.84 14500.0 1
HepG2
CHEMBL395
 IC50 4.52 4.52 30240.0 1
MGC-803
CHEMBL3706566
 IC50 4.49 4.49 32580.0 1
A549
CHEMBL392
 IC50 4.47 4.47 34120.0 1
T-24
CHEMBL614774
 IC50 4.43 4.43 37070.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.39 4.39 40960.0 1
Stromelysin-1
CHEMBL283
 IC50 4.08 4.08 82560.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 4.07 4.07 85350.0 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 = 13200.0 nM 4.88 Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for ... 25907369
Tyrosine-protein phosphatase non-receptor type 1 Ki = 14500.0 nM 4.84 Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate... 25907369
HepG2 IC50 = 30240.0 nM 4.52 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29921475
MGC-803 IC50 = 32580.0 nM 4.49 Cytotoxicity against human MGC803 cells assessed as reduction in cell viability ... 29921475
A549 IC50 = 34120.0 nM 4.47 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 29921475
T-24 IC50 = 37070.0 nM 4.43 Cytotoxicity against human T24 cells assessed as reduction in cell viability aft... 29921475
Matrix metalloproteinase-9 IC50 = 40960.0 nM 4.39 Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro... 29921475
Stromelysin-1 IC50 = 82560.0 nM 4.08 Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro... 29921475
72 kDa type IV collagenase IC50 = 85350.0 nM 4.07 Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro... 29921475

Literature References

PubMed DOI Target Context # Activities
25907369 10.1016/j.bmc.2015.04.007 Tyrosine-protein phosphatase non-receptor type 1 5
25907369 10.1016/j.bmc.2015.04.007 ADMET 1
29921475 10.1016/j.bmcl.2018.06.024 MGC-803 1
29921475 10.1016/j.bmcl.2018.06.024 HepG2 1
29921475 10.1016/j.bmcl.2018.06.024 A549 1
29921475 10.1016/j.bmcl.2018.06.024 T-24 1
29921475 10.1016/j.bmcl.2018.06.024 72 kDa type IV collagenase 1
29921475 10.1016/j.bmcl.2018.06.024 Stromelysin-1 1
29921475 10.1016/j.bmcl.2018.06.024 Matrix metalloproteinase-9 1

Data from ChEMBL 36 via Core Engine