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Compound Detail

CHEMBL1989223

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COc1cccc2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1989223
Phase Preclinical
Structure Type MOL
InChI Key DBDLTJRCKGCKSK-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

188.2
MW (Da)
1.63
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8O3
MW 188.18
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.85

Activity Summary

IC50 10 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.99 5.99 1020.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 5.09 6000.0 3
A549
CHEMBL392
 IC50 5.05 5.05 9000.0 1
HeLa
CHEMBL399
 IC50 4.66 4.66 21680.0 1
KB
CHEMBL398
 IC50 4.62 4.62 23810.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.52 4.52 30000.0 1
MCF7
CHEMBL387
 IC50 4.41 4.41 39000.0 1
DNA topoisomerase 1
CHEMBL1781
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 1020.0 nM 5.99 Antitrypanosomal activity against bloodstream forms of Trypanosoma cruzi Y isola... 28521262
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Growth inhibition of human Hs683 cells by MTT assay 26706169
A549 IC50 = 9000.0 nM 5.05 Growth inhibition of human A549 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 9000.0 nM 5.05 Growth inhibition of human U373 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Growth inhibition of mouse B16F10 cells by MTT assay 26706169
HeLa IC50 = 21680.0 nM 4.66 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 23810.0 nM 4.62 Cytotoxicity against human KB cells 33766765
SK-MEL-28 IC50 = 30000.0 nM 4.52 Growth inhibition of human SK-MEL-28 cells by MTT assay 26706169
MCF7 IC50 = 39000.0 nM 4.41 Growth inhibition of human MCF7 cells by MTT assay 26706169
DNA topoisomerase 1 IC50 = 48000.0 nM 4.32 Inhibition of DNA topoisomerase 1 (unknown origin) 33766765

Literature References

PubMed DOI Target Context # Activities
24984937 10.1016/j.bmc.2014.06.004 No relevant target 4
26706169 10.1016/j.bmcl.2015.12.017 NON-PROTEIN TARGET 3
24984937 10.1016/j.bmc.2014.06.004 Botulinum neurotoxin type A 1
26706169 10.1016/j.bmcl.2015.12.017 A549 1
26706169 10.1016/j.bmcl.2015.12.017 MCF7 1
26706169 10.1016/j.bmcl.2015.12.017 SK-MEL-28 1
28521262 10.1016/j.ejmech.2017.05.011 Trypanosoma cruzi 1
33766765 10.1016/j.bmcl.2021.127976 KB 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1
33766765 10.1016/j.bmcl.2021.127976 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine