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Compound Detail

CHEMBL1269070

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CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(=O)NCC(C)c3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(C(=O)NCC(C)c3ccccc3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269070
Phase Preclinical
Structure Type MOL
InChI Key BBLHWQAOYOUAEN-UHFFFAOYSA-N
7
Targets
16
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

728.8
MW (Da)
5.67
ALogP
10
HBA
6
HBD
207.4
PSA (Ų)
0.12
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 C42H36N2O10
MW 728.75
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness 0.27

Activity Summary

IC50 9 meas. best 6.64
Ki 4 meas. best 6.82
EC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.82 6.82 150.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 6.68 6.68 210.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.64 6.64 230.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.51 6.51 310.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.5 6.5 320.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.33 6.33 470.0 2
Bcl-2-related protein A1
CHEMBL6044
 Ki 6.33 6.33 470.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.15 6.15 710.0 2
NCI-H460
CHEMBL396
 EC50 5.24 5.24 5750.0 1
PC-3
CHEMBL390
 EC50 5.12 5.12 7600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 Ki = 150.0 nM 6.82 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-like protein 1 Ki = 210.0 nM 6.68 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Apoptosis regulator Bcl-2 IC50 = 230.0 nM 6.64 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Apoptosis regulator Bcl-2 IC50 = 230.0 nM 6.64 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 230.0 nM 6.64 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 310.0 nM 6.51 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-like protein 1 IC50 = 320.0 nM 6.5 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 320.0 nM 6.5 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 470.0 nM 6.33 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 470.0 nM 6.33 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Bcl-2-related protein A1 Ki = 470.0 nM 6.33 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-related protein A1 IC50 = 710.0 nM 6.15 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-related protein A1 IC50 = 710.0 nM 6.15 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NCI-H460 EC50 = 5750.0 nM 5.24 Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hr... 21033669
PC-3 EC50 = 7600.0 nM 5.12 Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hr... 21033669
NON-PROTEIN TARGET EC50 = 12900.0 nM 4.89 Cytotoxicity against human BP3 cells expressing high level of Bfl-1 and Mcl-1 af... 21033669

Literature References

PubMed DOI Target Context # Activities
21033669 10.1021/jm100746q Bcl-2-like protein 1 4
21033669 10.1021/jm100746q NON-PROTEIN TARGET 3
21033669 10.1021/jm100746q Mus musculus 3
21033669 10.1021/jm100746q Apoptosis regulator Bcl-2 2
21033669 10.1021/jm100746q Bcl-2-related protein A1 2
21033669 10.1021/jm100746q Induced myeloid leukemia cell differentiation protein Mcl-1 2
21033669 10.1021/jm100746q ADMET 2
21033669 10.1021/jm100746q PC-3 1
21033669 10.1021/jm100746q NCI-H460 1
21033669 10.1021/jm100746q Plasma 1

Data from ChEMBL 36 via Core Engine