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Compound Detail

CHEMBL484145

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COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484145
Phase Preclinical
Structure Type MOL
InChI Key OAGVNDJNFSRJHP-JXMROGBWSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.45
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16O3
MW 304.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.26

Activity Summary

IC50 7 meas. best 5.59
EC50 1 meas. best 5.48
Ki 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
REH
CHEMBL2366320
 IC50 5.59 5.59 2580.0 1
HeLa
CHEMBL399
 EC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 IC50 5.44 5.44 3600.0 1
Jurkat
CHEMBL397
 IC50 5.23 5.23 5900.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 Ki 4.75 4.75 17900.0 1
PBMC
CHEMBL613107
 IC50 4.45 4.45 35600.0 1
L1210
CHEMBL386
 IC50 4.27 4.27 54000.0 1
Low molecular weight protein-tyrosine phosphatase A
CHEMBL4542
 IC50 4.27 4.27 53700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
REH IC50 = 2580.0 nM 5.59 Cytotoxicity against human REH cells after 48 hrs by MTT assay 23524161
HeLa EC50 = 3300.0 nM 5.48 Antimitotic activity in human HeLa cells assessed as cell density loss after 24 ... 23524161
Unchecked IC50 = 3600.0 nM 5.44 Inhibition of bovine brain tubulin assembly after 20 mins by spectrophotometric ... 23524161
Jurkat IC50 = 5900.0 nM 5.23 Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay 23524161
Low molecular weight protein-tyrosine phosphatase A Ki = 17900.0 nM 4.75 Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis 20462762
PBMC IC50 = 35600.0 nM 4.45 Cytotoxicity against human PBMC cells after 24 hrs by MTT assay 23524161
Low molecular weight protein-tyrosine phosphatase A IC50 = 53700.0 nM 4.27 Inhibition of Mycobacterium tuberculosis PTPA after 20 mins by ELISA 20462762
L1210 IC50 = 54000.0 nM 4.27 Cytotoxicity against mouse L1210 cells after 24 hrs by MTT assay 23524161

Literature References

PubMed DOI Target Context # Activities
20462762 10.1016/j.bmc.2010.04.051 Mycobacterium tuberculosis 4
23524161 10.1016/j.ejmech.2013.02.037 HeLa 4
20462762 10.1016/j.bmc.2010.04.051 Low molecular weight protein-tyrosine phosphatase A 3
20462762 10.1016/j.bmc.2010.04.051 THP-1 2
19211173 10.1016/j.ejmech.2008.09.009 B16-F10 1
20462762 10.1016/j.bmc.2010.04.051 Phosphotyrosine-protein phosphatase PTPB 1
20462762 10.1016/j.bmc.2010.04.051 Tyrosine-protein phosphatase non-receptor type 1 1
23524161 10.1016/j.ejmech.2013.02.037 HUVEC 1
23524161 10.1016/j.ejmech.2013.02.037 NIH3T3 1
23524161 10.1016/j.ejmech.2013.02.037 L1210 1
23524161 10.1016/j.ejmech.2013.02.037 PBMC 1
23524161 10.1016/j.ejmech.2013.02.037 Jurkat 1
23524161 10.1016/j.ejmech.2013.02.037 Unchecked 1
23524161 10.1016/j.ejmech.2013.02.037 REH 1

Data from ChEMBL 36 via Core Engine