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Compound Detail

CHEMBL4291126

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COc1cccc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291126
Phase Preclinical
Structure Type MOL
InChI Key ZZLZPXQLOVHMSH-DISAMGIASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
5.69
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.60
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 C22H21BrO3
MW 413.31
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.48

Activity Summary

IC50 4 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.01 5.01 9700.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10800.0 1
HT-1080
CHEMBL614580
 IC50 4.97 4.97 10800.0 1
SW-620
CHEMBL612262
 IC50 4.92 4.92 12100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9700.0 nM 5.01 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30138803
Unchecked IC50 = 10800.0 nM 4.97 Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay 30138803
HT-1080 IC50 = 10800.0 nM 4.97 Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay 30138803
SW-620 IC50 = 12100.0 nM 4.92 Cytotoxicity against human SW620 cells 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