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Compound Detail

CHEMBL4060966

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O=c1c2ccc(O)cc2oc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060966
Phase Preclinical
Structure Type MOL
InChI Key POARTHFLPKAZBQ-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.36
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.58
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 C13H8O4
MW 228.20
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness 0.67

Activity Summary

IC50 8 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL1973
 IC50 5.36 5.36 4420.0 1
BGC-823
CHEMBL614526
 IC50 4.89 4.89 12900.0 1
K562
CHEMBL385
 IC50 4.51 4.51 31200.0 1
MDA-MB-231
CHEMBL400
 IC50 4.5 4.5 31700.0 1
COLO 320
CHEMBL614257
 IC50 4.42 4.42 37700.0 1
HepG2
CHEMBL395
 IC50 4.21 4.21 61700.0 1
MCF7
CHEMBL387
 IC50 4.04 4.04 91300.0 1
Unchecked
CHEMBL612545
 IC50 4.04 4.04 91800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 4420.0 nM 5.36 Inhibition of Tyrosinase (unknown origin) using tyrosine as substrate incubated ... 33242700
BGC-823 IC50 = 12900.0 nM 4.89 Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay 30684866
K562 IC50 = 31200.0 nM 4.51 Antiproliferative activity against human K562 cells after 48 hrs by CCK8 assay 28376372
MDA-MB-231 IC50 = 31700.0 nM 4.5 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by CCK8 a... 28376372
COLO 320 IC50 = 37700.0 nM 4.42 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372
HepG2 IC50 = 61700.0 nM 4.21 Antiproliferative activity against human HepG2 cells after 48 hrs by CCK8 assay 28376372
MCF7 IC50 = 91300.0 nM 4.04 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
Unchecked IC50 = 91800.0 nM 4.04 Inhibition of Elastase (unknown origin) using N-methoxysuccinyl-Ala-Ala-Pro-Val-... 33242700

Literature References

PubMed DOI Target Context # Activities
33242700 10.1016/j.bmc.2020.115873 Unchecked 4
29626799 10.1016/j.ejmech.2018.03.036 3T3-L1 2
33242700 10.1016/j.bmc.2020.115873 Tyrosinase 2
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 1
28376372 10.1016/j.ejmech.2017.03.068 MCF7 1
28376372 10.1016/j.ejmech.2017.03.068 HepG2 1
28376372 10.1016/j.ejmech.2017.03.068 K562 1
28376372 10.1016/j.ejmech.2017.03.068 COLO 320 1
29626799 10.1016/j.ejmech.2018.03.036 Danio rerio 1
30684866 10.1016/j.ejmech.2019.01.028 BGC-823 1

Data from ChEMBL 36 via Core Engine