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Compound Detail

CHEMBL38066

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O=C1C(=O)c2ccoc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38066
Phase Preclinical
Structure Type MOL
InChI Key HAUHEECDQLXVSA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

198.2
MW (Da)
2.33
ALogP
3
HBA
0
HBD
47.3
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 C12H6O3
MW 198.18
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.45

Activity Summary

IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 6.22 6.22 600.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 5.96 5.655 1100.0 2
MDA-MB-231
CHEMBL400
 IC50 5.75 5.75 1800.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.59 5.5533 2550.0 3
K562
CHEMBL385
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 600.0 nM 6.22 In vitro inhibition of human T-cell proliferation 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 1100.0 nM 5.96 In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... 11356112
MDA-MB-231 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human MDA-MB-231 cells measured after 48 hrs ... 30003778
Trypanosoma cruzi IC50 = 2550.0 nM 5.59 In vitro antitrypanosomal activity against Trypanosoma cruzi epimastigote, CL st... -
Trypanosoma cruzi IC50 = 2800.0 nM 5.55 In vitro for antitrypanosomal activity against Trypanosoma cruzi epimastigote, S... -
K562 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human K562 cells measured after 48 hrs by MTT... 30003778
Trypanosoma cruzi IC50 = 3020.0 nM 5.52 In vitro for antitrypanosomal activity against Trypanosoma cruzi epimastigote, Y... -
Receptor-type tyrosine-protein phosphatase C IC50 = 4500.0 nM 5.35 Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... 11356112

Literature References

PubMed DOI Target Context # Activities
30003778 10.1021/acs.jnatprod.8b00247 MDA-MB-231 30
20591678 10.1016/j.bmc.2010.05.062 K562 6
- 10.1016/0960-894X(95)00248-R Trypanosoma cruzi 4
20591678 10.1016/j.bmc.2010.05.062 MCF7 3
20591678 10.1016/j.bmc.2010.05.062 NCI-H460 3
20591678 10.1016/j.bmc.2010.05.062 SF-268 3
11356112 10.1021/jm000447i Receptor-type tyrosine-protein phosphatase C 2
11356112 10.1021/jm000447i T-cell 2
30003778 10.1021/acs.jnatprod.8b00247 K562 2
- 10.1016/S0960-894X(97)00354-5 Mus musculus 1
11356112 10.1021/jm000447i Tyrosine-protein phosphatase non-receptor type 1 1
20591678 10.1016/j.bmc.2010.05.062 Detroit 551 1
28214631 10.1016/j.ejmech.2017.02.004 NAD(P)H dehydrogenase [quinone] 1 1
28214631 10.1016/j.ejmech.2017.02.004 NADPH--cytochrome P450 reductase 1
28214631 10.1016/j.ejmech.2017.02.004 Unchecked 1
28214631 10.1016/j.ejmech.2017.02.004 No relevant target 1

Data from ChEMBL 36 via Core Engine