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Compound Detail

CHEMBL1269110

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CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3Cc3ccc(Cl)cc3)C2=O)C(=O)c2cc(O)c(O)c(Cc3ccc(Cl)cc3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269110
Phase Preclinical
Structure Type MOL
InChI Key GKDOLFRTQJYSLY-UHFFFAOYSA-N
7
Targets
18
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

655.5
MW (Da)
7.09
ALogP
8
HBA
4
HBD
149.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H24Cl2O8
MW 655.49
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness 0.49

Activity Summary

IC50 9 meas. best 6.82
EC50 5 meas. best 6.72
Ki 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-like protein 1
CHEMBL4625
 Ki 6.96 6.96 110.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.82 6.82 150.0 2
NCI-H460
CHEMBL396
 EC50 6.72 6.72 190.0 1
PC-3
CHEMBL390
 EC50 6.68 6.68 210.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.64 6.64 230.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.57 6.57 270.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.47 6.47 340.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.4 6.4 400.0 2
Bcl-2-related protein A1
CHEMBL6044
 Ki 6.33 6.33 470.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.32 5.93 480.0 3
Bcl-2-related protein A1
CHEMBL6044
 IC50 6.16 6.16 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-like protein 1 Ki = 110.0 nM 6.96 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 150.0 nM 6.82 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 150.0 nM 6.82 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NCI-H460 EC50 = 190.0 nM 6.72 Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hr... 21033669
PC-3 EC50 = 210.0 nM 6.68 Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hr... 21033669
Apoptosis regulator Bcl-2 Ki = 230.0 nM 6.64 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 270.0 nM 6.57 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Apoptosis regulator Bcl-2 IC50 = 340.0 nM 6.47 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 340.0 nM 6.47 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 340.0 nM 6.47 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 400.0 nM 6.4 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 400.0 nM 6.4 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
NON-PROTEIN TARGET EC50 = 480.0 nM 6.32 Cytotoxicity against human BP3 cells expressing high level of Bfl-1 and Mcl-1 af... 21033669
Bcl-2-related protein A1 IC50 = 700.0 nM 6.16 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-related protein A1 IC50 = 700.0 nM 6.16 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NON-PROTEIN TARGET EC50 = 1130.0 nM 5.95 Cytotoxicity against human RS4:11 cells expressing high level of Bcl-2 and Bcl-x... 21033669
NON-PROTEIN TARGET EC50 = 2990.0 nM 5.52 Cytotoxicity against human H1299 cells expressing high level of Mcl-1 after 72 h... 21033669

Literature References

PubMed DOI Target Context # Activities
21033669 10.1021/jm100746q Mus musculus 4
21033669 10.1021/jm100746q Bcl-2-like protein 1 4
21033669 10.1021/jm100746q NON-PROTEIN TARGET 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 PC-3 1
21033669 10.1021/jm100746q NCI-H460 1

Data from ChEMBL 36 via Core Engine