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Compound Detail

CHEMBL4287337

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COc1cccc(/C=C2\CCC/C(=C\c3ccc(O)c(Cl)c3)C2=O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287337
Phase Preclinical
Structure Type MOL
InChI Key NDASUCYPHABNLQ-NWFDBUFXSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
5.28
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.73
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClO4
MW 384.86
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.32

Activity Summary

IC50 5 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-1080
CHEMBL614580
 IC50 4.84 4.84 14300.0 1
MCF7
CHEMBL387
 IC50 4.79 4.79 16400.0 1
SW-620
CHEMBL612262
 IC50 4.78 4.78 16800.0 1
Unchecked
CHEMBL612545
 IC50 4.74 4.74 18300.0 1
NHDF
CHEMBL614200
 IC50 4.4 4.4 39500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-1080 IC50 = 14300.0 nM 4.84 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803
MCF7 IC50 = 16400.0 nM 4.79 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30138803
SW-620 IC50 = 16800.0 nM 4.78 Cytotoxicity against human SW620 cells after 72 hrs by MTT assay 30138803
Unchecked IC50 = 18300.0 nM 4.74 Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay 30138803
NHDF IC50 = 39500.0 nM 4.4 Cytotoxicity against NHDF after 72 hrs by MTT assay 30138803

Literature References

PubMed DOI Target Context # Activities
30138803 10.1016/j.ejmech.2018.08.039 SW-620 2
30138803 10.1016/j.ejmech.2018.08.039 A549 2
30138803 10.1016/j.ejmech.2018.08.039 Unchecked 2
30138803 10.1016/j.ejmech.2018.08.039 HT-1080 2
30138803 10.1016/j.ejmech.2018.08.039 MCF7 2
30138803 10.1016/j.ejmech.2018.08.039 NHDF 1

Data from ChEMBL 36 via Core Engine