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Compound Detail

CHEMBL1269074

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CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCC3CCCCC3)C2=O)C(=O)c2cc(O)c(O)c(CCC3CCCCC3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269074
Phase Preclinical
Structure Type MOL
InChI Key CNRDVELNWXCONS-UHFFFAOYSA-N
6
Targets
15
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

626.8
MW (Da)
7.63
ALogP
8
HBA
4
HBD
149.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H42O8
MW 626.75
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.73

Activity Summary

IC50 7 meas. best 5.23
EC50 5 meas. best 5.88
Ki 3 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.88 5.1633 1320.0 3
NCI-H460
CHEMBL396
 EC50 5.66 5.66 2200.0 1
PC-3
CHEMBL390
 EC50 5.62 5.62 2400.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 5.41 5.41 3930.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.35 5.35 4470.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.23 5.23 5900.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.17 5.17 6730.0 3
Bcl-2-like protein 1
CHEMBL4625
 Ki 5.08 5.08 8400.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 4.9 4.9 12650.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 1320.0 nM 5.88 Cytotoxicity against human H1299 cells expressing high level of Mcl-1 after 72 h... 21033669
NCI-H460 EC50 = 2200.0 nM 5.66 Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hr... 21033669
PC-3 EC50 = 2400.0 nM 5.62 Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hr... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 3930.0 nM 5.41 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Apoptosis regulator Bcl-2 Ki = 4470.0 nM 5.35 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 5900.0 nM 5.23 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 5900.0 nM 5.23 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 6730.0 nM 5.17 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Apoptosis regulator Bcl-2 IC50 = 6730.0 nM 5.17 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 6730.0 nM 5.17 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Bcl-2-like protein 1 Ki = 8400.0 nM 5.08 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 12650.0 nM 4.9 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 12650.0 nM 4.9 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NON-PROTEIN TARGET EC50 = 15610.0 nM 4.81 Cytotoxicity against human BP3 cells expressing high level of Bfl-1 and Mcl-1 af... 21033669
NON-PROTEIN TARGET EC50 = 15730.0 nM 4.8 Cytotoxicity against human RS4:11 cells expressing high level of Bcl-2 and Bcl-x... 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 Mus musculus 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