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Compound Detail

CHEMBL65633

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COc1cc(N2C(=O)C(O)C2c2ccc3c(c2)OCO3)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65633
Phase Preclinical
Structure Type MOL
InChI Key RVUVVQHETFFQKU-UHFFFAOYSA-N
13
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
1.89
ALogP
7
HBA
1
HBD
86.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO7
MW 373.36
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.23

Activity Summary

IC50 14 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 6.4 6.4 397.8 1
IMR-32
CHEMBL614585
 IC50 6.35 6.34 444.7 2
MCF7
CHEMBL387
 IC50 6.26 6.26 544.3 1
HeLa
CHEMBL399
 IC50 6.26 6.26 546.2 1
T98G
CHEMBL614775
 IC50 6.1 6.1 799.7 1
CFPAC-1
CHEMBL613506
 IC50 6.05 6.05 885.3 1
CHO-K1
CHEMBL614031
 IC50 6.05 6.05 891.3 1
DLD-1
CHEMBL614285
 IC50 6.04 6.04 904.7 1
HCT-116
CHEMBL394
 IC50 6.02 6.02 950.3 1
NCI-H460
CHEMBL396
 IC50 5.84 5.84 1439.0 1
AR-42J cell line
CHEMBL614271
 IC50 5.83 5.83 1481.0 1
ACHN
CHEMBL614519
 IC50 5.67 5.67 2120.0 1
DU-145
CHEMBL613508
 IC50 5.5 5.5 3159.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 397.8 nM 6.4 In vitro cytotoxicity against human leukemia (MOLT-4) cell line 15080975
IMR-32 IC50 = 444.7 nM 6.35 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
IMR-32 IC50 = 473.0 nM 6.33 In vitro cytotoxicity against human cancerous neuroblastoma cells (IMR-32) 15080975
MCF7 IC50 = 544.3 nM 6.26 In vitro cytotoxicity against human breast carcinoma (MCF-7) tumor cell line 15080975
HeLa IC50 = 546.2 nM 6.26 In vitro cytotoxicity against human cervix adenocarcinoma (HeLa) tumor cell line 15080975
T98G IC50 = 799.7 nM 6.1 In vitro cytotoxicity against human glioblastoma (T-98G) tumor cell line 15080975
CHO-K1 IC50 = 891.3 nM 6.05 In vitro cytotoxicity against chinese hamster ovary (CHO-K1) tumor cell line 15080975
CFPAC-1 IC50 = 885.3 nM 6.05 In vitro cytotoxicity against human pancreatic cancer (CFPAC-1) tumor cell line 15080975
DLD-1 IC50 = 904.7 nM 6.04 In vitro cytotoxicity against human colon adenocarcinoma (DLD-1) tumor cell line 15080975
HCT-116 IC50 = 950.3 nM 6.02 In vitro cytotoxicity against human colon carcinoma (HCT116) tumor cell line 15080975
NCI-H460 IC50 = 1439.0 nM 5.84 In vitro cytotoxicity against human lung carcinoma (NCI-H460) tumor cell line 15080975
AR-42J cell line IC50 = 1481.0 nM 5.83 In vitro cytotoxicity against rat pancreatic (AR-42J) tumor cell line 15080975
ACHN IC50 = 2120.0 nM 5.67 In vitro cytotoxicity against human renal adenocarcinoma (ACHN) tumor cell line 15080975
DU-145 IC50 = 3159.0 nM 5.5 In vitro cytotoxicity against human Prostate carcinoma (DU145) 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 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