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Compound Detail

CHEMBL2018039

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COc1cc(C2/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018039
Phase Preclinical
Structure Type MOL
InChI Key LHXPRHLTWHEVTB-WQRHYEAKSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
5.06
ALogP
9
HBA
0
HBD
115.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO9
MW 521.52
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.06

Activity Summary

IC50 9 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 5.82 5.82 1500.0 1
MCF7
CHEMBL387
 IC50 5.4 4.725 4000.0 2
A549
CHEMBL392
 IC50 5.4 5.4 4000.0 1
HCT-116
CHEMBL394
 IC50 5.4 4.705 4000.0 2
THP-1
CHEMBL614245
 IC50 5.4 4.725 4000.0 2
T47D
CHEMBL614361
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 1500.0 nM 5.82 Inhibition of porcine brain tubulin polymerization preincubated for 1 mins follo... 36126323
THP-1 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human THP-1 cells assessed as reduction in ce... 36126323
HCT-116 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 36126323
MCF7 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 36126323
T47D IC50 = 4000.0 nM 5.4 Antiproliferative activity against human T47D cells assessed as reduction in cel... 36126323
A549 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human A549 cells assessed as reduction in cel... 36126323
THP-1 IC50 = 89500.0 nM 4.05 Cytotoxicity against human THP1 cells after 48 hrs by SRB assay 22472045
MCF7 IC50 = 88100.0 nM 4.05 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay 22472045
HCT-116 IC50 = 97300.0 nM 4.01 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 22472045

Literature References

PubMed DOI Target Context # Activities
22472045 10.1016/j.bmc.2012.02.057 THP-1 1
22472045 10.1016/j.bmc.2012.02.057 A549 1
22472045 10.1016/j.bmc.2012.02.057 Unchecked 1
22472045 10.1016/j.bmc.2012.02.057 MCF7 1
22472045 10.1016/j.bmc.2012.02.057 HCT-116 1
36126323 10.1021/acs.jmedchem.2c01150 Tubulin 1
36126323 10.1021/acs.jmedchem.2c01150 THP-1 1
36126323 10.1021/acs.jmedchem.2c01150 HCT-116 1
36126323 10.1021/acs.jmedchem.2c01150 MCF7 1
36126323 10.1021/acs.jmedchem.2c01150 T47D 1
36126323 10.1021/acs.jmedchem.2c01150 A549 1

Data from ChEMBL 36 via Core Engine