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Compound Detail

CHEMBL226578

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Cc1oc2c(CC(C)C)c(O)c(O)c(O)c2c(=O)c1-c1ccc(-c2c(C)oc3c(CC(C)C)c(O)c(O)c(O)c3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226578
Phase Preclinical
Structure Type MOL
InChI Key NVRYRFIEVFCEGP-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

602.6
MW (Da)
6.48
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H34O10
MW 602.64
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness 0.60

Activity Summary

Ki 5 meas. best 7.77
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 7.77 7.77 17.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 7.75 7.7467 18.0 3
MDA-MB-231
CHEMBL400
 IC50 6.96 6.96 110.0 1
Bcl2-associated agonist of cell death
CHEMBL3817
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 Ki = 17.0 nM 7.77 Displacement of FAM-Bim peptide from human Bcl2 by fluorescence polarization ass... 17552510
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 18.0 nM 7.75 Displacement of FAM-Bim peptide from human Mcl1 by fluorescence polarization ass... 17552510
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 18.0 nM 7.75 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 18.2 nM 7.74 Binding affinity to Mcl-1 (unknown origin) by fluorescence polarization assay 23220642
MDA-MB-231 IC50 = 110.0 nM 6.96 Growth inhibition of human MDA-MB-231 cells after 4 days by WST-based assay 17552510
Bcl2-associated agonist of cell death Ki = 1200.0 nM 5.92 Displacement of FAM-Bim peptide from human Bcl-XL by fluorescence polarization a... 17552510

Literature References

PubMed DOI Target Context # Activities
17552510 10.1021/jm070383c MDA-MB-231 6
23220642 10.1016/j.ejmech.2012.10.050 Induced myeloid leukemia cell differentiation protein Mcl-1 2
17552510 10.1021/jm070383c Apoptosis regulator Bcl-2 1
17552510 10.1021/jm070383c Induced myeloid leukemia cell differentiation protein Mcl-1 1
17552510 10.1021/jm070383c Bcl2-associated agonist of cell death 1

Data from ChEMBL 36 via Core Engine