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Compound Detail

CHEMBL4097936

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O=c1c2cc(Br)ccc2oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097936
Phase Preclinical
Structure Type MOL
InChI Key UELZRCNDZXKHEF-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

307.1
MW (Da)
3.12
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H7BrO4
MW 307.10
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 1.01

Activity Summary

IC50 14 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 7.38 6.6867 42.0 3
MCF7
CHEMBL387
 IC50 5.62 5.52 2410.0 3
COLO 320
CHEMBL614257
 IC50 5.29 5.135 5120.0 2
HepG2
CHEMBL395
 IC50 5.14 5.0733 7210.0 3
K562
CHEMBL385
 IC50 4.99 4.93 10200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 42.0 nM 7.38 Synergistic antiproliferative activity against human MDA-MB-231 cells at compoun... 28376372
MDA-MB-231 IC50 = 460.0 nM 6.34 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
MDA-MB-231 IC50 = 460.0 nM 6.34 Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay 29609121
MCF7 IC50 = 2410.0 nM 5.62 Synergistic antiproliferative activity against human MCF7 cells at compound to D... 28376372
MCF7 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
MCF7 IC50 = 3410.0 nM 5.47 Growth inhibition of human MCF7 cells after 24 hrs by MTT assay 29609121
COLO 320 IC50 = 5120.0 nM 5.29 Synergistic antiproliferative activity against human COLO320 cells at compound t... 28376372
HepG2 IC50 = 7210.0 nM 5.14 Synergistic antiproliferative activity against human HepG2 cells at compound to ... 28376372
HepG2 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
HepG2 IC50 = 9220.0 nM 5.04 Growth inhibition of human HepG2 cells after 24 hrs by MTT assay 29609121
K562 IC50 = 10200.0 nM 4.99 Synergistic antiproliferative activity against human K562 cells at compound to D... 28376372
COLO 320 IC50 = 10500.0 nM 4.98 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372
K562 IC50 = 13400.0 nM 4.87 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372

Literature References

PubMed DOI Target Context # Activities
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 44
28376372 10.1016/j.ejmech.2017.03.068 MCF7 2
28376372 10.1016/j.ejmech.2017.03.068 HepG2 2
28376372 10.1016/j.ejmech.2017.03.068 K562 2
28376372 10.1016/j.ejmech.2017.03.068 COLO 320 2
28376372 10.1016/j.ejmech.2017.03.068 L02 2
28376372 10.1016/j.ejmech.2017.03.068 NIH3T3 2
29609121 10.1016/j.ejmech.2018.03.072 MCF7 1
29609121 10.1016/j.ejmech.2018.03.072 HepG2 1
29609121 10.1016/j.ejmech.2018.03.072 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine