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Compound Detail

CHEMBL4066311

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COc1cc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066311
Phase Preclinical
Structure Type MOL
InChI Key WMVVYWDYCXGIKF-GFULKKFKSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.49
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.63
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 C22H21NO4
MW 363.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.30

Activity Summary

IC50 10 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.5 5.5 3150.0 1
HeLa
CHEMBL399
 IC50 5.48 5.48 3310.0 1
RWPE-1
CHEMBL4296492
 IC50 5.19 5.19 6420.0 1
A549
CHEMBL392
 IC50 5.1 5.1 8010.0 1
HGC-27
CHEMBL1075463
 IC50 5.06 5.06 8650.0 1
BT-549
CHEMBL614072
 IC50 5.06 5.06 8720.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8810.0 1
DU-145
CHEMBL613508
 IC50 5.05 5.05 8920.0 1
4T1
CHEMBL612589
 IC50 5.01 5.01 9790.0 1
MDA-MB-231
CHEMBL400
 IC50 4.94 4.94 11440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3150.0 nM 5.5 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28038323
HeLa IC50 = 3310.0 nM 5.48 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28038323
RWPE-1 IC50 = 6420.0 nM 5.19 Antiproliferative activity against human RWPE1 cells after 48 hrs by MTT assay 28038323
A549 IC50 = 8010.0 nM 5.1 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28038323
BT-549 IC50 = 8720.0 nM 5.06 Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay 28038323
HGC-27 IC50 = 8650.0 nM 5.06 Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay 28038323
DU-145 IC50 = 8920.0 nM 5.05 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28038323
Unchecked IC50 = 8810.0 nM 5.05 Inhibition of porcine brain tubulin polymerization assessed as reduction in inco... 28038323
4T1 IC50 = 9790.0 nM 5.01 Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay 28038323
MDA-MB-231 IC50 = 11440.0 nM 4.94 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 28038323

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 PC-3 24
28038323 10.1016/j.ejmech.2016.12.043 MDA-MB-231 2
28038323 10.1016/j.ejmech.2016.12.043 BT-549 2
28038323 10.1016/j.ejmech.2016.12.043 DU-145 2
28038323 10.1016/j.ejmech.2016.12.043 Unchecked 2
28038323 10.1016/j.ejmech.2016.12.043 A549 1
28038323 10.1016/j.ejmech.2016.12.043 4T1 1
28038323 10.1016/j.ejmech.2016.12.043 HGC-27 1
28038323 10.1016/j.ejmech.2016.12.043 HeLa 1
28038323 10.1016/j.ejmech.2016.12.043 RWPE-1 1

Data from ChEMBL 36 via Core Engine