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Compound Detail

CHEMBL302389

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

Basic Information

ChEMBL ID CHEMBL302389
Phase Preclinical
Structure Type MOL
InChI Key QGJLKHPPBNNBCA-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
2.65
ALogP
9
HBA
0
HBD
126.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O9
MW 446.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.08

Activity Summary

IC50 13 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.98 6.98 105.3 1
IMR-32
CHEMBL614585
 IC50 6.91 6.91 123.3 1
T98G
CHEMBL614775
 IC50 6.84 6.84 143.7 1
CFPAC-1
CHEMBL613506
 IC50 6.71 6.71 196.8 1
HeLa
CHEMBL399
 IC50 6.7 6.7 201.8 1
DLD-1
CHEMBL614285
 IC50 6.49 6.49 326.3 1
MOLT-4
CHEMBL614177
 IC50 6.46 6.46 350.2 1
NCI-H460
CHEMBL396
 IC50 6.41 6.41 392.8 1
CHO-K1
CHEMBL614031
 IC50 6.33 6.33 473.0 1
DU-145
CHEMBL613508
 IC50 6.32 6.32 479.2 1
HCT-116
CHEMBL394
 IC50 6.28 6.28 526.3 1
AR-42J cell line
CHEMBL614271
 IC50 6.24 6.24 581.7 1
ACHN
CHEMBL614519
 IC50 6.22 6.22 595.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 105.3 nM 6.98 In vitro cytotoxicity against human breast carcinoma (MCF-7) tumor cell line 15080975
IMR-32 IC50 = 123.3 nM 6.91 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
T98G IC50 = 143.7 nM 6.84 In vitro cytotoxicity against human glioblastoma (T-98G) tumor cell line 15080975
CFPAC-1 IC50 = 196.8 nM 6.71 In vitro cytotoxicity against human pancreatic cancer (CFPAC-1) tumor cell line 15080975
HeLa IC50 = 201.8 nM 6.7 In vitro cytotoxicity against human cervix adenocarcinoma (HeLa) tumor cell line 15080975
DLD-1 IC50 = 326.3 nM 6.49 In vitro cytotoxicity against human colon adenocarcinoma (DLD-1) tumor cell line 15080975
MOLT-4 IC50 = 350.2 nM 6.46 In vitro cytotoxicity against human leukemia (MOLT-4) cell line 15080975
NCI-H460 IC50 = 392.8 nM 6.41 In vitro cytotoxicity against human lung carcinoma (NCI-H460) tumor cell line 15080975
CHO-K1 IC50 = 473.0 nM 6.33 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975
DU-145 IC50 = 479.2 nM 6.32 In vitro cytotoxicity against human Prostate carcinoma (DU145) tumor cell line 15080975
HCT-116 IC50 = 526.3 nM 6.28 In vitro cytotoxicity against human colon carcinoma (HCT116) tumor cell line 15080975
AR-42J cell line IC50 = 581.7 nM 6.24 In vitro cytotoxicity against rat pancreatic (AR-42J) tumor cell line 15080975
ACHN IC50 = 595.4 nM 6.22 In vitro cytotoxicity against human renal adenocarcinoma (ACHN) tumor cell line 15080975

Literature References

PubMed DOI Target Context # Activities
15080975 10.1016/j.bmcl.2004.02.050 IMR-32 1
15080975 10.1016/j.bmcl.2004.02.050 CHO-K1 1
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 MCF7 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

Data from ChEMBL 36 via Core Engine