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Compound Detail

CHEMBL416673

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COc1ccc(C2C(O)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416673
Phase Preclinical
Structure Type MOL
InChI Key DWPCTWGZTVHWRA-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
1.75
ALogP
7
HBA
2
HBD
103.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O6
MW 374.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.15

Activity Summary

IC50 17 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 7.6 7.6 25.0 1
IMR-32
CHEMBL614585
 IC50 7.43 7.425 37.0 2
CFPAC-1
CHEMBL613506
 IC50 7.3 7.3 50.2 1
MCF7
CHEMBL387
 IC50 7.26 7.175 55.0 2
AR-42J cell line
CHEMBL614271
 IC50 7.21 7.21 62.1 1
HeLa
CHEMBL399
 IC50 7.2 7.2 63.9 1
MOLT-4
CHEMBL614177
 IC50 7.14 7.14 71.7 1
ACHN
CHEMBL614519
 IC50 7.04 7.04 91.2 1
T98G
CHEMBL614775
 IC50 6.96 6.96 109.1 1
DLD-1
CHEMBL614285
 IC50 6.89 6.89 130.0 1
HCT-116
CHEMBL394
 IC50 6.86 6.86 139.6 1
NCI-H460
CHEMBL396
 IC50 6.74 6.74 184.2 1
DU-145
CHEMBL613508
 IC50 6.42 6.42 379.7 1
CHO-K1
CHEMBL614031
 IC50 6.39 6.325 411.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 25.0 nM 7.6 In vitro cytotoxicity against human cancerous cells (NCI-H69) was determined 15080975
IMR-32 IC50 = 37.0 nM 7.43 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
IMR-32 IC50 = 38.3 nM 7.42 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
CFPAC-1 IC50 = 50.22 nM 7.3 In vitro cytotoxicity against human pancreatic cancer (CFPAC-1) tumor cell line 15080975
MCF7 IC50 = 55.02 nM 7.26 In vitro cytotoxicity against human breast carcinoma (MCF-7) tumor cell line 15080975
AR-42J cell line IC50 = 62.07 nM 7.21 In vitro cytotoxicity against rat pancreatic (AR-42J) tumor cell line 15080975
HeLa IC50 = 63.86 nM 7.2 In vitro cytotoxicity against human cervix adenocarcinoma (HeLa) tumor cell line 15080975
MOLT-4 IC50 = 71.73 nM 7.14 In vitro cytotoxicity against human leukemia (MOLT-4) cell line 15080975
MCF7 IC50 = 81.0 nM 7.09 In vitro cytotoxicity against human cancerous cells (MCF-7) was determined 15080975
ACHN IC50 = 91.22 nM 7.04 In vitro cytotoxicity against human renal adenocarcinoma (ACHN) tumor cell line 15080975
T98G IC50 = 109.1 nM 6.96 In vitro cytotoxicity against human glioblastoma (T-98G) tumor cell line 15080975
DLD-1 IC50 = 130.0 nM 6.89 In vitro cytotoxicity against human colon adenocarcinoma (DLD-1) tumor cell line 15080975
HCT-116 IC50 = 139.6 nM 6.86 In vitro cytotoxicity against human colon carcinoma (HCT116) tumor cell line 15080975
NCI-H460 IC50 = 184.2 nM 6.74 In vitro cytotoxicity against human lung carcinoma (NCI-H460) tumor cell line 15080975
DU-145 IC50 = 379.7 nM 6.42 In vitro cytotoxicity against human Prostate carcinoma (DU145) tumor cell line 15080975
CHO-K1 IC50 = 411.0 nM 6.39 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975
CHO-K1 IC50 = 543.5 nM 6.26 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) 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