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Compound Detail

CHEMBL541427

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Cc1cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC3Cc4ccccc4C3)c(O)c(O)cc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541427
Phase Preclinical
Structure Type MOL
InChI Key IYKAYCYVRWTIHM-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

696.8
MW (Da)
6.30
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H36N2O8
MW 696.76
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness 0.21

Activity Summary

EC50 5 meas. best 6.03
IC50 4 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.46 6.46 350.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.17 6.17 670.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.16 6.16 700.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.07 6.07 850.0 1
NCI-H460
CHEMBL396
 EC50 6.03 6.03 940.0 1
Unchecked
CHEMBL612545
 EC50 5.96 5.675 1100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.52 5.335 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 350.0 nM 6.46 Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay 19555126
Bcl-2-related protein A1 IC50 = 670.0 nM 6.17 Displacement of F-BakBH3 from Bfl-1 by fluorescence polarization assay 19555126
Apoptosis regulator Bcl-2 IC50 = 700.0 nM 6.16 Displacement of F-BakBH3 from Bcl-2 by fluorescence polarization assay 19555126
Bcl-2-like protein 1 IC50 = 850.0 nM 6.07 Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay 19555126
NCI-H460 EC50 = 940.0 nM 6.03 Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by... 19555126
Unchecked EC50 = 1100.0 nM 5.96 Induction of apoptosis in human BP3 cells after 1 to 2 days by FITC-annexin V an... 19555126
NON-PROTEIN TARGET EC50 = 3000.0 nM 5.52 Cytotoxicity against human PC3-ML cells assessed as cell viability after 72 hrs ... 19555126
Unchecked EC50 = 4100.0 nM 5.39 Induction of apoptosis in human RS11846 cells after 1 to 2 days by FITC-annexin ... 19555126
NON-PROTEIN TARGET EC50 = 7100.0 nM 5.15 Cytotoxicity against human H1299 cells assessed as cell viability after 72 hrs b... 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

Data from ChEMBL 36 via Core Engine