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Compound Detail

CHEMBL244458

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O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244458
Phase Preclinical
Structure Type MOL
InChI Key CWSQRPNIIOUPKK-FNORWQNLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.02
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O4
MW 268.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.39

Activity Summary

IC50 2 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 11600.0 nM 4.94 Growth inhibition of HK2 cells by sulforhodamine assay 17383189

Literature References

PubMed DOI Target Context # Activities
20639112 10.1016/j.bmc.2010.05.033 Rattus norvegicus 4
27210436 10.1016/j.bmcl.2016.05.013 Candida albicans 3
17383189 10.1016/j.bmc.2007.03.031 MCF7 2
17383189 10.1016/j.bmc.2007.03.031 HT-29 2
17502148 10.1016/j.bmc.2007.04.041 Human immunodeficiency virus type 1 integrase 2
20889239 10.1016/j.ejmech.2010.09.034 Triosephosphate isomerase, glycosomal 2
35841882 10.1016/j.ejmech.2022.114599 Unchecked 1
17383189 10.1016/j.bmc.2007.03.031 TK-10 1
31000155 10.1016/j.bmcl.2019.04.020 Trypanosoma cruzi 1
24780600 10.1016/j.ejmech.2014.04.018 Unchecked 1
- 10.1007/s00044-010-9305-6 Culex quinquefasciatus 1
22608392 10.1016/j.bmcl.2012.04.108 3T3-L1 1
20889239 10.1016/j.ejmech.2010.09.034 Unchecked 1
20889239 10.1016/j.ejmech.2010.09.034 Trypanosoma cruzi 1
20639112 10.1016/j.bmc.2010.05.033 TK-10 1
20639112 10.1016/j.bmc.2010.05.033 MCF7 1
20639112 10.1016/j.bmc.2010.05.033 HT-29 1
18930396 10.1016/j.bmcl.2008.09.105 Low molecular weight protein-tyrosine phosphatase A 1
19233646 10.1016/j.bmcl.2009.02.001 RAW264.7 1
19233646 10.1016/j.bmcl.2009.02.001 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine