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Compound Detail

CHEMBL164861

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COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164861
Phase Preclinical
Structure Type MOL
InChI Key LUJAXSNNYBCFEE-UHFFFAOYSA-N
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.59
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.63
QED
0
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 C17H14O7
MW 330.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.34

Activity Summary

IC50 20 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.34 4.9863 460.0 8
NADPH oxidase 4
CHEMBL1250375
 IC50 5.99 5.99 1020.0 1
Plasminogen
CHEMBL1801
 IC50 5.82 5.82 1500.0 1
RAW264.7
CHEMBL612557
 IC50 5.46 5.35 3500.0 2
BV-2
CHEMBL614781
 IC50 5.38 5.38 4200.0 1
A549
CHEMBL392
 IC50 5.27 5.27 5400.0 1
HeLa
CHEMBL399
 IC50 4.95 4.95 11120.0 1
NCI-H157
CHEMBL614783
 IC50 4.89 4.89 12970.0 1
HOP-62
CHEMBL614643
 IC50 4.88 4.88 13180.0 1
NCI-H1792
CHEMBL1075525
 IC50 4.71 4.71 19670.0 1
M14
CHEMBL614317
 IC50 4.66 4.66 21660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 460.0 nM 6.34 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
NADPH oxidase 4 IC50 = 1020.0 nM 5.99 Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H... 20731357
Plasminogen IC50 = 1500.0 nM 5.82 Inhibition of plasmin 15787457
RAW264.7 IC50 = 3500.0 nM 5.46 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23234407
BV-2 IC50 = 4200.0 nM 5.38 Anti-inflammatory activity in mouse BV-2 cells assessed as inhibition of LPS-ind... 37683361
NON-PROTEIN TARGET IC50 = 5280.0 nM 5.28 Anticancer activity against human SKBR cells by HTS assay 25139569
A549 IC50 = 5400.0 nM 5.27 Anticancer activity against human A549 cells by HTS assay 25139569
RAW264.7 IC50 = 5800.0 nM 5.24 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23234407
NON-PROTEIN TARGET IC50 = 7020.0 nM 5.15 Anticancer activity against human H460 cells by HTS assay 25139569
HeLa IC50 = 11120.0 nM 4.95 Anticancer activity against human HeLa cells by HTS assay 25139569
NCI-H157 IC50 = 12970.0 nM 4.89 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
HOP-62 IC50 = 13180.0 nM 4.88 Anticancer activity against human HOP62 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 15570.0 nM 4.81 Anticancer activity against human H1299 cells by HTS assay 25139569
NCI-H1792 IC50 = 19670.0 nM 4.71 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 21320.0 nM 4.67 Anticancer activity against human M4E cells by HTS assay 25139569
M14 IC50 = 21660.0 nM 4.66 Anticancer activity against human M14 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 23960.0 nM 4.62 Anticancer activity against human 292G cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 24100.0 nM 4.62 Anticancer activity against human LOXIMVI cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 39570.0 nM 4.4 Anticancer activity against human Calu1 cells by HTS assay 25139569

Literature References

PubMed DOI Target Context # Activities
23234407 10.1021/np3003673 RAW264.7 9
25139569 10.1016/j.bmcl.2014.08.006 NON-PROTEIN TARGET 9
24853321 10.1016/j.bmc.2014.04.053 B16-F0 6
1847431 10.1021/jm00106a039 Enterovirus C 4
22647223 10.1016/j.ejmech.2012.04.044 Thrombin 4
20731357 10.1021/jm1004368 NADPH oxidase 4 3
24853321 10.1016/j.bmc.2014.04.053 ADMET 3
37683361 10.1016/j.ejmech.2023.115791 BV-2 1
25139569 10.1016/j.bmcl.2014.08.006 HeLa 1
25139569 10.1016/j.bmcl.2014.08.006 M14 1
25139569 10.1016/j.bmcl.2014.08.006 HOP-62 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H522 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H1792 1
25139569 10.1016/j.bmcl.2014.08.006 A549 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H157 1
23234407 10.1021/np3003673 No relevant target 1
20731357 10.1021/jm1004368 HEK293 1
15787457 10.1021/np049622e Plasminogen 1
3655803 10.1021/np50050a065 P388 1
1847431 10.1021/jm00106a039 ADMET 1

Data from ChEMBL 36 via Core Engine