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Compound Detail

CHEMBL541004

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Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541004
Phase Preclinical
Structure Type MOL
InChI Key OQQWENIODLCZHS-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

656.8
MW (Da)
7.13
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H44N2O8
MW 656.78
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness 0.23

Activity Summary

EC50 5 meas. best 6.39
IC50 5 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 EC50 6.39 6.39 410.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.15 6.15 710.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.11 6.11 780.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.07 6.015 850.0 2
Unchecked
CHEMBL612545
 EC50 6.05 5.68 900.0 2
Bcl-2-related protein A1
CHEMBL6044
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.43 5.375 3700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 EC50 = 410.0 nM 6.39 Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by... 19555126
Apoptosis regulator Bcl-2 IC50 = 710.0 nM 6.15 Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay 19555126
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 780.0 nM 6.11 Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay 19555126
Bcl-2-like protein 1 IC50 = 850.0 nM 6.07 Binding affinity to Bcl-xL by isothermal titration calorimetry assay 19555126
Unchecked EC50 = 900.0 nM 6.05 Induction of apoptosis in human BP3 cells after 1 to 2 days by FITC-annexin V an... 19555126
Bcl-2-like protein 1 IC50 = 1100.0 nM 5.96 Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay 19555126
Bcl-2-related protein A1 IC50 = 2000.0 nM 5.7 Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay 19555126
NON-PROTEIN TARGET EC50 = 3700.0 nM 5.43 Cytotoxicity against human PC3-ML cells assessed as cell viability after 72 hrs ... 19555126
NON-PROTEIN TARGET EC50 = 4800.0 nM 5.32 Cytotoxicity against human H1299 cells assessed as cell viability after 72 hrs b... 19555126
Unchecked EC50 = 4900.0 nM 5.31 Induction of apoptosis in human RS11846 cells after 1 to 2 days by FITC-annexin ... 19555126

Literature References

PubMed DOI Target Context # Activities
19555126 10.1021/jm900472s Unchecked 3
19555126 10.1021/jm900472s Bcl-2-like protein 1 3
19555126 10.1021/jm900472s NON-PROTEIN TARGET 2
19555126 10.1021/jm900472s ADMET 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 No relevant target 1
19555126 10.1021/jm900472s Plasma 1
19555126 10.1021/jm900472s Liver microsomes 1
19555126 10.1021/jm900472s Mus musculus 1

Data from ChEMBL 36 via Core Engine