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Compound Detail

CHEMBL552287

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Cc1cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccccc3)c(O)c(O)cc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552287
Phase Preclinical
Structure Type MOL
InChI Key UZDOVKIBOJKBRO-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

672.7
MW (Da)
6.46
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H36N2O8
MW 672.73
Aromatic Rings 6
Heavy Atoms 50
NP-Likeness 0.19

Activity Summary

EC50 5 meas. best 6.26
IC50 4 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.82 6.82 150.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.52 6.52 300.0 1
NCI-H460
CHEMBL396
 EC50 6.26 6.26 550.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.26 6.26 550.0 1
Unchecked
CHEMBL612545
 EC50 6.14 5.825 720.0 2
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.1 6.1 800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.44 5.425 3600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 IC50 = 150.0 nM 6.82 Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay 19555126
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 300.0 nM 6.52 Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay 19555126
NCI-H460 EC50 = 550.0 nM 6.26 Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by... 19555126
Bcl-2-related protein A1 IC50 = 550.0 nM 6.26 Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay 19555126
Unchecked EC50 = 720.0 nM 6.14 Induction of apoptosis in human BP3 cells after 1 to 2 days by FITC-annexin V an... 19555126
Bcl-2-like protein 1 IC50 = 800.0 nM 6.1 Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay 19555126
Unchecked EC50 = 3100.0 nM 5.51 Induction of apoptosis in human RS11846 cells after 1 to 2 days by FITC-annexin ... 19555126
NON-PROTEIN TARGET EC50 = 3600.0 nM 5.44 Cytotoxicity against human H1299 cells assessed as cell viability after 72 hrs b... 19555126
NON-PROTEIN TARGET EC50 = 3900.0 nM 5.41 Cytotoxicity against human PC3-ML cells assessed as cell viability after 72 hrs ... 19555126

Literature References

PubMed DOI Target Context # Activities
19555126 10.1021/jm900472s Bcl-2-like protein 1 3
19555126 10.1021/jm900472s Unchecked 2
19555126 10.1021/jm900472s NON-PROTEIN TARGET 2
19555126 10.1021/jm900472s Bcl-2-related protein A1 1
19555126 10.1021/jm900472s Induced myeloid leukemia cell differentiation protein Mcl-1 1
19555126 10.1021/jm900472s Apoptosis regulator Bcl-2 1
19555126 10.1021/jm900472s NCI-H460 1
19555126 10.1021/jm900472s Plasma 1
19555126 10.1021/jm900472s Liver microsomes 1
19555126 10.1021/jm900472s ADMET 1

Data from ChEMBL 36 via Core Engine