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Compound Detail

CHEMBL4069366

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COc1ccc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069366
Phase Preclinical
Structure Type MOL
InChI Key XXHXVXMRSMRCFK-FIFLTTCUSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
4.48
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO3
MW 333.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.05

Activity Summary

IC50 10 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 5.28 5.28 5210.0 1
MDA-MB-231
CHEMBL400
 IC50 5.22 5.22 6020.0 1
PC-3
CHEMBL390
 IC50 5.2 5.2 6340.0 1
HeLa
CHEMBL399
 IC50 5.18 5.18 6590.0 1
DU-145
CHEMBL613508
 IC50 5.11 5.11 7710.0 1
BT-549
CHEMBL614072
 IC50 5.08 5.08 8340.0 1
Unchecked
CHEMBL612545
 IC50 4.99 4.99 10230.0 1
4T1
CHEMBL612589
 IC50 4.79 4.79 16070.0 1
RWPE-1
CHEMBL4296492
 IC50 4.73 4.73 18610.0 1
A549
CHEMBL392
 IC50 4.72 4.72 18960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 5210.0 nM 5.28 Antiproliferative activity against human HGC27 cells after 48 hrs by MTT assay 28038323
MDA-MB-231 IC50 = 6020.0 nM 5.22 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 28038323
PC-3 IC50 = 6340.0 nM 5.2 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 28038323
HeLa IC50 = 6590.0 nM 5.18 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28038323
DU-145 IC50 = 7710.0 nM 5.11 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 28038323
BT-549 IC50 = 8340.0 nM 5.08 Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay 28038323
Unchecked IC50 = 10230.0 nM 4.99 Inhibition of porcine brain tubulin polymerization assessed as reduction in inco... 28038323
4T1 IC50 = 16070.0 nM 4.79 Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay 28038323
RWPE-1 IC50 = 18610.0 nM 4.73 Antiproliferative activity against human RWPE1 cells after 48 hrs by MTT assay 28038323
A549 IC50 = 18960.0 nM 4.72 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28038323

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 PC-3 20
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