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Compound Detail

CHEMBL1269077

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CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCCc3ccccc3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269077
Phase Preclinical
Structure Type MOL
InChI Key UHLVJEYCYRBSHE-UHFFFAOYSA-N
7
Targets
18
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

642.7
MW (Da)
6.95
ALogP
8
HBA
4
HBD
149.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H34O8
MW 642.70
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness 0.67

Activity Summary

IC50 9 meas. best 6.17
EC50 5 meas. best 6.04
Ki 4 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.35 6.35 450.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.17 6.17 670.0 2
NCI-H460
CHEMBL396
 EC50 6.04 6.04 920.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 6.02 6.02 960.0 1
PC-3
CHEMBL390
 EC50 5.89 5.89 1300.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 5.84 5.84 1440.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.84 5.84 1450.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.82 5.4867 1530.0 3
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.66 5.66 2170.0 3
Bcl-2-related protein A1
CHEMBL6044
 Ki 5.45 5.45 3530.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 5.28 5.28 5270.0 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 Ki = 450.0 nM 6.35 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 670.0 nM 6.17 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 670.0 nM 6.17 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NCI-H460 EC50 = 920.0 nM 6.04 Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hr... 21033669
Bcl-2-like protein 1 Ki = 960.0 nM 6.02 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
PC-3 EC50 = 1300.0 nM 5.89 Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hr... 21033669
Apoptosis regulator Bcl-2 Ki = 1450.0 nM 5.84 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-like protein 1 IC50 = 1440.0 nM 5.84 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 1440.0 nM 5.84 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NON-PROTEIN TARGET EC50 = 1530.0 nM 5.82 Cytotoxicity against human H1299 cells expressing high level of Mcl-1 after 72 h... 21033669
Apoptosis regulator Bcl-2 IC50 = 2170.0 nM 5.66 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Apoptosis regulator Bcl-2 IC50 = 2170.0 nM 5.66 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 2170.0 nM 5.66 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Bcl-2-related protein A1 Ki = 3530.0 nM 5.45 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
NON-PROTEIN TARGET EC50 = 3830.0 nM 5.42 Cytotoxicity against human RS4:11 cells expressing high level of Bcl-2 and Bcl-x... 21033669
Bcl-2-related protein A1 IC50 = 5270.0 nM 5.28 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-related protein A1 IC50 = 5270.0 nM 5.28 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NON-PROTEIN TARGET EC50 = 6000.0 nM 5.22 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 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
21033669 10.1021/jm100746q Mus musculus 1

Data from ChEMBL 36 via Core Engine