Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1269076

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3CCc3ccc(C)cc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccc(C)cc3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269076
Phase Preclinical
Structure Type MOL
InChI Key KPHBSOQOTONLSS-UHFFFAOYSA-N
9
Targets
22
Activities
4
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

642.7
MW (Da)
6.79
ALogP
8
HBA
4
HBD
149.2
PSA (Ų)
0.16
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 C40H34O8
MW 642.70
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness 0.63

Activity Summary

IC50 9 meas. best 5.69
EC50 7 meas. best 6.23
Ki 4 meas. best 5.86
Kd 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 EC50 6.23 6.23 590.0 1
PC-3
CHEMBL390
 EC50 5.96 5.96 1100.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 5.86 5.86 1370.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.81 5.5667 1560.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.69 5.69 2050.0 2
Bcl-2-like protein 1
CHEMBL4625
 Ki 5.68 5.68 2070.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.68 5.68 2080.0 1
Bcl-2-like protein 1
CHEMBL4625
 Kd 5.6 5.6 2500.0 2
Unchecked
CHEMBL612545
 EC50 5.52 5.52 3000.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 5.51 5.51 3100.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.51 5.51 3120.0 3
RS4-11
CHEMBL2366159
 EC50 5.46 5.46 3500.0 1
Bcl-2-related protein A1
CHEMBL6044
 Ki 5.03 5.03 9330.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 4.83 4.83 14700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 EC50 = 590.0 nM 6.23 Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hr... 21033669
PC-3 EC50 = 1100.0 nM 5.96 Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hr... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 1370.0 nM 5.86 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
NON-PROTEIN TARGET EC50 = 1560.0 nM 5.81 Cytotoxicity against human H1299 cells expressing high level of Mcl-1 after 72 h... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2050.0 nM 5.69 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2050.0 nM 5.69 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 Ki = 2080.0 nM 5.68 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-like protein 1 Ki = 2070.0 nM 5.68 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 Kd = 2500.0 nM 5.6 ITC Assay: The synthesized compounds of Formula I may be screened by one-dimensi... -
Bcl-2-like protein 1 Kd = 2500.0 nM 5.6 Binding affinity Bcl-xL by isothermal titration calorimetry assay 21033669
Unchecked EC50 = 3000.0 nM 5.52 Induction of apoptosis in human BP3 cells expressing high level of Bfl-1 and Mcl... 21033669
Apoptosis regulator Bcl-2 IC50 = 3120.0 nM 5.51 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 3120.0 nM 5.51 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Bcl-2-like protein 1 IC50 = 3100.0 nM 5.51 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 3120.0 nM 5.51 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-like protein 1 IC50 = 3100.0 nM 5.51 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
NON-PROTEIN TARGET EC50 = 3080.0 nM 5.51 Cytotoxicity against human RS4:11 cells expressing high level of Bcl-2 and Bcl-x... 21033669
RS4-11 EC50 = 3500.0 nM 5.46 Induction of apoptosis in human RS4:11 cells expressing high level of Bcl-2 and ... 21033669
NON-PROTEIN TARGET EC50 = 4180.0 nM 5.38 Cytotoxicity against human BP3 cells expressing high level of Bfl-1 and Mcl-1 af... 21033669
Bcl-2-related protein A1 Ki = 9330.0 nM 5.03 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669

Literature References

PubMed DOI Target Context # Activities
21033669 10.1021/jm100746q Mus musculus 8
21033669 10.1021/jm100746q Bcl-2-like protein 1 4
21033669 10.1021/jm100746q Unchecked 4
21033669 10.1021/jm100746q NON-PROTEIN TARGET 3
21033669 10.1021/jm100746q PPC-1 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 Plasma 2
21033669 10.1021/jm100746q ADMET 2
21033669 10.1021/jm100746q RS4-11 2
21033669 10.1021/jm100746q PC-3 1
21033669 10.1021/jm100746q NCI-H460 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine