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Compound Detail

CHEMBL270268

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

Basic Information

ChEMBL ID CHEMBL270268
Phase Preclinical
Structure Type MOL
InChI Key BPCUAEBLJFPRKL-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.95
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O5
MW 364.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

IC50 4 meas. best 5.51
Ki 3 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.42 6.42 380.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.51 5.51 3060.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.47 5.47 3400.0 1
PC-3
CHEMBL390
 IC50 4.91 4.91 12400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.89 4.89 12900.0 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 = 380.0 nM 6.42 Inhibition of human Mcl-1 protein by fluorescence polarization assay 18237106
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 380.19 nM 6.42 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 380.0 nM 6.42 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 3060.0 nM 5.51 Inhibition of human Mcl-1 protein by fluorescence polarization assay 18237106
Apoptosis regulator Bcl-2 IC50 = 3400.0 nM 5.47 Inhibition of human Bcl-2 protein by ELISA 18237106
PC-3 IC50 = 12400.0 nM 4.91 Growth inhibition of human PC3 cells after 4 days by WST-8 based assay 18237106
MDA-MB-231 IC50 = 12900.0 nM 4.89 Growth inhibition of human MDA-MB-231 2LMP cells after 4 days by WST-8 based ass... 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
22425031 10.1016/j.ejmech.2012.02.036 Unchecked 1

Data from ChEMBL 36 via Core Engine