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

CHEMBL61102

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

Basic Information

ChEMBL ID CHEMBL61102
Phase Preclinical
Structure Type MOL
InChI Key URXLBKJEOVKBRG-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.32
ALogP
8
HBA
1
HBD
109.5
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 C21H24N2O7
MW 416.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.33

Activity Summary

IC50 16 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 7.39 7.39 41.0 1
MCF7
CHEMBL387
 IC50 7.15 6.925 70.5 2
IMR-32
CHEMBL614585
 IC50 7.14 7.14 73.1 1
T98G
CHEMBL614775
 IC50 6.84 6.84 145.0 1
ACHN
CHEMBL614519
 IC50 6.82 6.82 149.9 1
CFPAC-1
CHEMBL613506
 IC50 6.69 6.69 204.3 1
AR-42J cell line
CHEMBL614271
 IC50 6.66 6.66 219.3 1
HeLa
CHEMBL399
 IC50 6.58 6.58 261.7 1
HCT-116
CHEMBL394
 IC50 6.43 6.43 367.9 1
MOLT-4
CHEMBL614177
 IC50 6.43 6.43 371.6 1
DLD-1
CHEMBL614285
 IC50 6.41 6.41 393.7 1
DU-145
CHEMBL613508
 IC50 6.37 6.37 430.2 1
NCI-H460
CHEMBL396
 IC50 6.35 6.35 449.3 1
CHO-K1
CHEMBL614031
 IC50 6.34 6.315 461.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 41.0 nM 7.39 In vitro cytotoxicity against human cancerous cells (NCI-H69) was determined 15080975
MCF7 IC50 = 70.46 nM 7.15 In vitro cytotoxicity against human breast carcinoma (MCF-7) tumor cell line 15080975
IMR-32 IC50 = 73.09 nM 7.14 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
T98G IC50 = 145.0 nM 6.84 In vitro cytotoxicity against human glioblastoma (T-98G) tumor cell line 15080975
ACHN IC50 = 149.9 nM 6.82 In vitro cytotoxicity against human renal adenocarcinoma (ACHN) tumor cell line 15080975
MCF7 IC50 = 200.0 nM 6.7 In vitro cytotoxicity against human cancerous cells (MCF-7) was determined 15080975
CFPAC-1 IC50 = 204.3 nM 6.69 In vitro cytotoxicity against human pancreatic cancer (CFPAC-1) tumor cell line 15080975
AR-42J cell line IC50 = 219.3 nM 6.66 In vitro cytotoxicity against rat pancreatic (AR-42J) tumor cell line 15080975
HeLa IC50 = 261.7 nM 6.58 In vitro cytotoxicity against human cervix adenocarcinoma (HeLa) tumor cell line 15080975
HCT-116 IC50 = 367.9 nM 6.43 In vitro cytotoxicity against human colon carcinoma (HCT116) tumor cell line 15080975
MOLT-4 IC50 = 371.6 nM 6.43 In vitro cytotoxicity against human leukemia (MOLT-4) cell line 15080975
DLD-1 IC50 = 393.7 nM 6.41 In vitro cytotoxicity against human colon adenocarcinoma (DLD-1) tumor cell line 15080975
DU-145 IC50 = 430.2 nM 6.37 In vitro cytotoxicity against human Prostate carcinoma (DU145) tumor cell line 15080975
NCI-H460 IC50 = 449.3 nM 6.35 In vitro cytotoxicity against human lung carcinoma (NCI-H460) tumor cell line 15080975
CHO-K1 IC50 = 461.6 nM 6.34 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975
CHO-K1 IC50 = 509.0 nM 6.29 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 CHO-K1 2
15080975 10.1016/j.bmcl.2004.02.050 MCF7 2
15080975 10.1016/j.bmcl.2004.02.050 IMR-32 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 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