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Compound Detail

CHEMBL240965

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CC(=O)Oc1cccc2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240965
Phase Preclinical
Structure Type MOL
InChI Key BSKQCCPLVNJCQE-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
1.55
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H8O4
MW 216.19
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.99

Activity Summary

IC50 9 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.8 6.8 160.0 1
KB
CHEMBL398
 IC50 5.86 5.86 1390.0 1
HeLa
CHEMBL399
 IC50 5.19 5.19 6480.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 4.9667 7000.0 3
MCF7
CHEMBL387
 IC50 5.1 5.1 8000.0 1
A549
CHEMBL392
 IC50 4.64 4.64 23000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 160.0 nM 6.8 Antitrypanosomal activity against bloodstream forms of Trypanosoma cruzi Y isola... 28521262
KB IC50 = 1390.0 nM 5.86 Cytotoxicity against human KB cells 33766765
HeLa IC50 = 6480.0 nM 5.19 Cytotoxicity against human HeLa cells 33766765
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Growth inhibition of mouse B16F10 cells by MTT assay 26706169
MCF7 IC50 = 8000.0 nM 5.1 Growth inhibition of human MCF7 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 8000.0 nM 5.1 Growth inhibition of human U373 cells by MTT assay 26706169
A549 IC50 = 23000.0 nM 4.64 Growth inhibition of human A549 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 23000.0 nM 4.64 Growth inhibition of human Hs683 cells by MTT assay 26706169
SK-MEL-28 IC50 = 23000.0 nM 4.64 Growth inhibition of human SK-MEL-28 cells by MTT assay 26706169

Literature References

PubMed DOI Target Context # Activities
21903399 10.1016/j.bmc.2011.08.023 Unchecked 4
26706169 10.1016/j.bmcl.2015.12.017 NON-PROTEIN TARGET 4
21903399 10.1016/j.bmc.2011.08.023 RAW264.7 2
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase lambda 2
21903399 10.1016/j.bmc.2011.08.023 DNA polymerase kappa 2
24984937 10.1016/j.bmc.2014.06.004 No relevant target 2
24984937 10.1016/j.bmc.2014.06.004 Botulinum neurotoxin type A 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 KB 1
28521262 10.1016/j.ejmech.2017.05.011 Trypanosoma cruzi 1
26706169 10.1016/j.bmcl.2015.12.017 No relevant target 1
26706169 10.1016/j.bmcl.2015.12.017 SK-MEL-28 1
26706169 10.1016/j.bmcl.2015.12.017 MCF7 1
26706169 10.1016/j.bmcl.2015.12.017 A549 1
17532221 10.1016/j.bmc.2007.04.068 Pancreatic elastase 1
619147 10.1021/jm00199a005 Mus musculus 1
21903399 10.1016/j.bmc.2011.08.023 Mus musculus 1
21903399 10.1016/j.bmc.2011.08.023 Nucleic Acid 1

Data from ChEMBL 36 via Core Engine