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Compound Detail

CHEMBL4175483

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COc1cc(/C=C2\CN(C(=O)C(C)C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175483
Phase Preclinical
Structure Type MOL
InChI Key UIFGWEBUUBLUPK-VDEHPEQNSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
4.27
ALogP
8
HBA
0
HBD
92.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35NO8
MW 525.60
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.13

Activity Summary

IC50 11 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.41 6.255 390.0 2
MDA-MB-231
CHEMBL400
 IC50 6.41 6.41 390.0 1
MV4-11
CHEMBL613835
 IC50 6.41 6.41 390.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.41 6.41 390.0 1
MG-63
CHEMBL614347
 IC50 6.41 6.41 390.0 1
NCI-H23
CHEMBL614997
 IC50 6.41 6.41 390.0 1
NCI-H1975
CHEMBL614348
 IC50 5.72 5.72 1900.0 1
NCI-H460
CHEMBL396
 IC50 5.7 5.7 2000.0 1
NCI-H1650
CHEMBL1075518
 IC50 4.97 4.97 10800.0 1
L02
CHEMBL4296457
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 390.0 nM 6.41 Antiproliferative activity against human A549 cells assessed as cell viability b... 32172081
MV4-11 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MV4-11 cells assessed as cell viability... 32172081
MG-63 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MG-63 cells assessed as cell viability ... 32172081
NCI-H23 IC50 = 390.0 nM 6.41 Antiproliferative activity against human NCI-H23 cells assessed as cell viabilit... 32172081
MDA-MB-231 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 32172081
MDA-MB-468 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MDA-MB-468 cells assessed as cell viabi... 32172081
A549 IC50 = 800.0 nM 6.1 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 29655083
NCI-H1975 IC50 = 1900.0 nM 5.72 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 29655083
NCI-H460 IC50 = 2000.0 nM 5.7 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 29655083
NCI-H1650 IC50 = 10800.0 nM 4.97 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 29655083
L02 IC50 = 12200.0 nM 4.91 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 29655083

Literature References

PubMed DOI Target Context # Activities
29655083 10.1016/j.ejmech.2018.03.051 Unchecked 4
29655083 10.1016/j.ejmech.2018.03.051 NCI-H460 1
29655083 10.1016/j.ejmech.2018.03.051 A549 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H1650 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H1975 1
29655083 10.1016/j.ejmech.2018.03.051 L02 1
32172081 10.1016/j.ejmech.2020.112177 A549 1
32172081 10.1016/j.ejmech.2020.112177 MV4-11 1
32172081 10.1016/j.ejmech.2020.112177 MG-63 1
32172081 10.1016/j.ejmech.2020.112177 NCI-H23 1
32172081 10.1016/j.ejmech.2020.112177 MDA-MB-231 1
32172081 10.1016/j.ejmech.2020.112177 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine