Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL445978

PECTOLINARIN
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445978
Name PECTOLINARIN
Phase Preclinical
Structure Type MOL
InChI Key DUXQKCCELUKXOE-CBBZIXHGSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

622.6
MW (Da)
-0.79
ALogP
15
HBA
7
HBD
227.2
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H34O15
MW 622.58
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness 1.70

Activity Summary

IC50 14 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COR-L23
CHEMBL613854
 IC50 5.3 5.3 5000.0 2
Caco-2
CHEMBL614058
 IC50 5.21 5.21 6180.0 2
C32
CHEMBL1075401
 IC50 5.14 5.14 7200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.14 4.715 7170.0 2
HepG2
CHEMBL395
 IC50 4.85 4.85 14120.0 1
ACHN
CHEMBL614519
 IC50 4.76 4.76 17200.0 2
A-375
CHEMBL613859
 IC50 4.48 4.48 32900.0 1
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 4.42 4.42 38000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 37700.0 1
A549
CHEMBL392
 IC50 4.41 4.41 38800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COR-L23 IC50 = 5030.0 nM 5.3 In vitro inhibitory concentration against human carcinoma COR-L23 cells in the p... 16125932
COR-L23 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human COR-L23 cells after 48 hrs by sulforhod... 18818071
Caco-2 IC50 = 6180.0 nM 5.21 In vitro inhibitory concentration against human colorectal adenocarcinoma Caco-2... 16125932
Caco-2 IC50 = 6200.0 nM 5.21 Antiproliferative activity against human Caco-2 cells after 48 hrs by sulforhoda... 18818071
NON-PROTEIN TARGET IC50 = 7170.0 nM 5.14 In vitro inhibitory concentration against human amelanotic melanoma cell line (C... 16125932
C32 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human C32 cells after 48 hrs by sulforhodamin... 18818071
HepG2 IC50 = 14120.0 nM 4.85 In vitro inhibitory concentration against human hepatocellular carcinoma HepG-2 ... 16125932
ACHN IC50 = 17220.0 nM 4.76 In vitro inhibitory concentration against renal adenocarcinoma cell line (ACHN) ... 16125932
ACHN IC50 = 17200.0 nM 4.76 Antiproliferative activity against human ACHN cells after 48 hrs by sulforhodami... 18818071
A-375 IC50 = 32900.0 nM 4.48 Antiproliferative activity against human A375 cells after 48 hrs by sulforhodami... 18818071
Unchecked IC50 = 37700.0 nM 4.42 Inhibition of SARS-CoV 3C-like protease expressed in Escherichia coli BL21 (DE3)... 32845145
Replicase polyprotein 1ab IC50 = 38000.0 nM 4.42 Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) u... 33352046
A549 IC50 = 38800.0 nM 4.41 Antiproliferative activity against human A549 cells after 48 hrs by sulforhodami... 18818071
NON-PROTEIN TARGET IC50 = 50800.0 nM 4.29 Antiproliferative activity against human Huh-7D12 cells after 48 hrs by sulforho... 18818071

Literature References

PubMed DOI Target Context # Activities
24955889 10.1021/np500150f Peroxisome proliferator-activated receptor gamma 2
18818071 10.1016/j.bmcl.2008.09.037 NON-PROTEIN TARGET 2
18818071 10.1016/j.bmcl.2008.09.037 ACHN 1
33352046 10.1021/acs.jnatprod.0c00968 Replicase polyprotein 1ab 1
32845145 10.1021/acs.jmedchem.0c00626 Unchecked 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
18818071 10.1016/j.bmcl.2008.09.037 No relevant target 1
18818071 10.1016/j.bmcl.2008.09.037 A-375 1
18818071 10.1016/j.bmcl.2008.09.037 A549 1
18818071 10.1016/j.bmcl.2008.09.037 C32 1
16125932 10.1016/j.bmcl.2005.07.029 MRC5 1
18818071 10.1016/j.bmcl.2008.09.037 Caco-2 1
18818071 10.1016/j.bmcl.2008.09.037 COR-L23 1
3379415 10.1021/np50056a030 Xanthine dehydrogenase/oxidase 1
16125932 10.1016/j.bmcl.2005.07.029 NON-PROTEIN TARGET 1
16125932 10.1016/j.bmcl.2005.07.029 ACHN 1
16125932 10.1016/j.bmcl.2005.07.029 COR-L23 1
16125932 10.1016/j.bmcl.2005.07.029 Caco-2 1
16125932 10.1016/j.bmcl.2005.07.029 HepG2 1

Data from ChEMBL 36 via Core Engine