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Compound Detail

CHEMBL269836

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CC(C)c1cc(C(=O)c2ccccc2)c(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269836
Phase Preclinical
Structure Type MOL
InChI Key DZEBXWALUCQUJM-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.16
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O4
MW 272.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.38

Activity Summary

IC50 4 meas. best 4.51
Ki 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 5.34 5.34 4570.9 3
MDA-MB-231
CHEMBL400
 IC50 4.51 4.51 30700.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.44 4.44 36490.0 1
PC-3
CHEMBL390
 IC50 4.41 4.41 39300.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 4.38 4.38 41600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 4600.0 nM 5.34 Inhibition of human Mcl-1 protein by fluorescence polarization assay 18237106
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 4570.88 nM 5.34 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 4600.0 nM 5.34 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
MDA-MB-231 IC50 = 30700.0 nM 4.51 Growth inhibition of human MDA-MB-231 2LMP cells after 4 days by WST-8 based ass... 18237106
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 36490.0 nM 4.44 Inhibition of human Mcl-1 protein by fluorescence polarization assay 18237106
PC-3 IC50 = 39300.0 nM 4.41 Growth inhibition of human PC3 cells after 4 days by WST-8 based assay 18237106
Apoptosis regulator Bcl-2 IC50 = 41600.0 nM 4.38 Inhibition of human Bcl-2 protein by ELISA 18237106

Literature References

PubMed DOI Target Context # Activities
18237106 10.1021/jm701358v Induced myeloid leukemia cell differentiation protein Mcl-1 2
23220642 10.1016/j.ejmech.2012.10.050 Induced myeloid leukemia cell differentiation protein Mcl-1 2
18237106 10.1021/jm701358v MDA-MB-231 1
18237106 10.1021/jm701358v PC-3 1
18237106 10.1021/jm701358v Apoptosis regulator Bcl-2 1

Data from ChEMBL 36 via Core Engine