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Compound Detail

CHEMBL259033

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CC(C)C(=O)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259033
Phase Preclinical
Structure Type MOL
InChI Key CVVQMBDTMYUWTR-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.67
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20O6
MW 392.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.13

Activity Summary

IC50 4 meas. best 5.58
Ki 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.47 6.47 338.8 3
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.58 5.58 2600.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.57 5.57 2670.0 1
MDA-MB-231
CHEMBL400
 IC50 5.35 5.35 4500.0 1
PC-3
CHEMBL390
 IC50 5.24 5.24 5700.0 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 = 340.0 nM 6.47 Inhibition of human Mcl-1 protein by fluorescence polarization assay 18237106
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 338.84 nM 6.47 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 340.0 nM 6.47 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
Apoptosis regulator Bcl-2 IC50 = 2600.0 nM 5.58 Inhibition of human Bcl-2 protein by ELISA 18237106
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2670.0 nM 5.57 Inhibition of human Mcl-1 protein by fluorescence polarization assay 18237106
MDA-MB-231 IC50 = 4500.0 nM 5.35 Growth inhibition of human MDA-MB-231 2LMP cells after 4 days by WST-8 based ass... 18237106
PC-3 IC50 = 5700.0 nM 5.24 Growth inhibition of human PC3 cells after 4 days by WST-8 based assay 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