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Compound Detail

CHEMBL4070828

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

Basic Information

ChEMBL ID CHEMBL4070828
Phase Preclinical
Structure Type MOL
InChI Key OHWOAGAHMPEFSA-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

262.6
MW (Da)
3.01
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.61
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 C13H7ClO4
MW 262.65
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.80

Activity Summary

IC50 13 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.94 5.9267 1150.0 3
K562
CHEMBL385
 IC50 5.64 5.46 2270.0 2
MDA-MB-231
CHEMBL400
 IC50 5.51 5.3567 3100.0 3
HepG2
CHEMBL395
 IC50 5.5 5.4567 3200.0 3
COLO 320
CHEMBL614257
 IC50 5.04 4.93 9150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1150.0 nM 5.94 Synergistic antiproliferative activity against human MCF7 cells at compound to D... 28376372
MCF7 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
MCF7 IC50 = 1200.0 nM 5.92 Growth inhibition of human MCF7 cells after 24 hrs by MTT assay 29609121
K562 IC50 = 2270.0 nM 5.64 Synergistic antiproliferative activity against human K562 cells at compound to D... 28376372
MDA-MB-231 IC50 = 3100.0 nM 5.51 Synergistic antiproliferative activity against human MDA-MB-231 cells at compoun... 28376372
HepG2 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
HepG2 IC50 = 3212.0 nM 5.49 Growth inhibition of human HepG2 cells after 24 hrs by MTT assay 29609121
HepG2 IC50 = 4220.0 nM 5.38 Synergistic antiproliferative activity against human HepG2 cells at compound to ... 28376372
MDA-MB-231 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
K562 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372
MDA-MB-231 IC50 = 5210.0 nM 5.28 Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay 29609121
COLO 320 IC50 = 9150.0 nM 5.04 Synergistic antiproliferative activity against human COLO320 cells at compound t... 28376372
COLO 320 IC50 = 15200.0 nM 4.82 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372

Literature References

PubMed DOI Target Context # Activities
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 2
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
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