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Compound Detail

CHEMBL293834

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COc1ccc(C2C(O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293834
Phase Preclinical
Structure Type MOL
InChI Key GSTOXUGHWJKGFJ-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.08
ALogP
8
HBA
1
HBD
120.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O8
MW 404.38
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.29

Activity Summary

IC50 17 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ACHN
CHEMBL614519
 IC50 7.54 7.54 29.2 1
MCF7
CHEMBL387
 IC50 7.43 7.22 37.1 2
IMR-32
CHEMBL614585
 IC50 7.42 7.4 38.0 2
HeLa
CHEMBL399
 IC50 7.4 7.4 40.0 1
CFPAC-1
CHEMBL613506
 IC50 7.38 7.38 42.1 1
T98G
CHEMBL614775
 IC50 7.3 7.3 49.8 1
DLD-1
CHEMBL614285
 IC50 7.23 7.23 59.1 1
HCT-116
CHEMBL394
 IC50 7.16 7.16 68.8 1
MOLT-4
CHEMBL614177
 IC50 7.13 7.13 74.0 1
NCI-H69
CHEMBL614805
 IC50 7.13 7.13 74.0 1
DU-145
CHEMBL613508
 IC50 7.04 7.04 91.9 1
AR-42J cell line
CHEMBL614271
 IC50 6.67 6.67 211.5 1
CHO-K1
CHEMBL614031
 IC50 6.63 6.505 235.7 2
NCI-H460
CHEMBL396
 IC50 6.37 6.37 425.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ACHN IC50 = 29.19 nM 7.54 In vitro cytotoxicity against human renal adenocarcinoma (ACHN) tumor cell line 15080975
MCF7 IC50 = 37.09 nM 7.43 In vitro cytotoxicity against human breast carcinoma (MCF-7) tumor cell line 15080975
IMR-32 IC50 = 38.0 nM 7.42 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
HeLa IC50 = 39.98 nM 7.4 In vitro cytotoxicity against human cervix adenocarcinoma (HeLa) tumor cell line 15080975
IMR-32 IC50 = 41.4 nM 7.38 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
CFPAC-1 IC50 = 42.15 nM 7.38 In vitro cytotoxicity against human pancreatic cancer (CFPAC-1) tumor cell line 15080975
T98G IC50 = 49.84 nM 7.3 In vitro cytotoxicity against human glioblastoma (T-98G) tumor cell line 15080975
DLD-1 IC50 = 59.07 nM 7.23 In vitro cytotoxicity against human colon adenocarcinoma (DLD-1) tumor cell line 15080975
HCT-116 IC50 = 68.75 nM 7.16 In vitro cytotoxicity against human colon carcinoma (HCT116) tumor cell line 15080975
MOLT-4 IC50 = 74.02 nM 7.13 In vitro cytotoxicity against human leukemia (MOLT-4) cell line 15080975
NCI-H69 IC50 = 74.0 nM 7.13 In vitro cytotoxicity against human cancerous cells (NCI-H69) was determined 15080975
DU-145 IC50 = 91.87 nM 7.04 In vitro cytotoxicity against human Prostate carcinoma (DU145) tumor cell line 15080975
MCF7 IC50 = 97.0 nM 7.01 In vitro cytotoxicity against human cancerous cells (MCF-7) was determined 15080975
AR-42J cell line IC50 = 211.5 nM 6.67 In vitro cytotoxicity against rat pancreatic (AR-42J) tumor cell line 15080975
CHO-K1 IC50 = 235.7 nM 6.63 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975
CHO-K1 IC50 = 416.0 nM 6.38 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975
NCI-H460 IC50 = 425.4 nM 6.37 In vitro cytotoxicity against human lung carcinoma (NCI-H460) tumor cell line 15080975

Literature References

PubMed DOI Target Context # Activities
15080975 10.1016/j.bmcl.2004.02.050 IMR-32 2
15080975 10.1016/j.bmcl.2004.02.050 CHO-K1 2
15080975 10.1016/j.bmcl.2004.02.050 MCF7 2
15080975 10.1016/j.bmcl.2004.02.050 ACHN 1
15080975 10.1016/j.bmcl.2004.02.050 DU-145 1
15080975 10.1016/j.bmcl.2004.02.050 NCI-H460 1
15080975 10.1016/j.bmcl.2004.02.050 HCT-116 1
15080975 10.1016/j.bmcl.2004.02.050 T98G 1
15080975 10.1016/j.bmcl.2004.02.050 HeLa 1
15080975 10.1016/j.bmcl.2004.02.050 CFPAC-1 1
15080975 10.1016/j.bmcl.2004.02.050 DLD-1 1
15080975 10.1016/j.bmcl.2004.02.050 AR-42J cell line 1
15080975 10.1016/j.bmcl.2004.02.050 MOLT-4 1
15080975 10.1016/j.bmcl.2004.02.050 NCI-H69 1

Data from ChEMBL 36 via Core Engine