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Compound Detail

CHEMBL4080686

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Cc1ccc2c(=O)c3c(O)cc(O)cc3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080686
Phase Preclinical
Structure Type MOL
InChI Key USPLYEBEGSRMEJ-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
2.67
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.59
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 C14H10O4
MW 242.23
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 1.03

Activity Summary

IC50 13 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.69 5.4833 2060.0 3
MDA-MB-231
CHEMBL400
 IC50 5.58 5.2367 2630.0 3
K562
CHEMBL385
 IC50 5.33 5.31 4650.0 2
HepG2
CHEMBL395
 IC50 5.06 4.9533 8750.0 3
COLO 320
CHEMBL614257
 IC50 4.64 4.605 22800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2060.0 nM 5.69 Synergistic antiproliferative activity against human MCF7 cells at compound to D... 28376372
MDA-MB-231 IC50 = 2630.0 nM 5.58 Synergistic antiproliferative activity against human MDA-MB-231 cells at compoun... 28376372
MCF7 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
MCF7 IC50 = 4220.0 nM 5.38 Growth inhibition of human MCF7 cells after 24 hrs by MTT assay 29609121
K562 IC50 = 4650.0 nM 5.33 Synergistic antiproliferative activity against human K562 cells at compound to D... 28376372
K562 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372
MDA-MB-231 IC50 = 8600.0 nM 5.07 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
HepG2 IC50 = 8750.0 nM 5.06 Synergistic antiproliferative activity against human HepG2 cells at compound to ... 28376372
MDA-MB-231 IC50 = 8620.0 nM 5.06 Growth inhibition of human MDA-MB-231 cells after 24 hrs by MTT assay 29609121
HepG2 IC50 = 12700.0 nM 4.9 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
HepG2 IC50 = 12710.0 nM 4.9 Growth inhibition of human HepG2 cells after 24 hrs by MTT assay 29609121
COLO 320 IC50 = 22800.0 nM 4.64 Synergistic antiproliferative activity against human COLO320 cells at compound t... 28376372
COLO 320 IC50 = 27100.0 nM 4.57 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
36863494 10.1016/j.bmcl.2023.129211 Human coronavirus OC43 1
36863494 10.1016/j.bmcl.2023.129211 BHK-21 1

Data from ChEMBL 36 via Core Engine