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

CHEMBL1269075

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)c3CCc3ccccc3)C2=O)C(=O)c2cc(O)c(O)c(CCc3ccccc3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269075
Phase Preclinical
Structure Type MOL
InChI Key IVBKZDLBSIWCDU-UHFFFAOYSA-N
7
Targets
18
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

614.6
MW (Da)
6.17
ALogP
8
HBA
4
HBD
149.2
PSA (Ų)
0.18
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 C38H30O8
MW 614.65
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness 0.71

Activity Summary

IC50 9 meas. best 5.89
EC50 5 meas. best 6.07
Ki 4 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.07 5.4833 850.0 3
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.06 6.06 870.0 1
NCI-H460
CHEMBL396
 EC50 5.98 5.98 1040.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 5.92 5.92 1200.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.89 5.89 1290.0 2
PC-3
CHEMBL390
 EC50 5.85 5.85 1400.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.76 5.76 1730.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 5.75 5.75 1790.0 2
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.59 5.59 2570.0 3
Bcl-2-related protein A1
CHEMBL6044
 Ki 5.19 5.19 6470.0 1
Bcl-2-related protein A1
CHEMBL6044
 IC50 5.01 5.01 9720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 850.0 nM 6.07 Cytotoxicity against human H1299 cells expressing high level of Mcl-1 after 72 h... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 870.0 nM 6.06 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
NCI-H460 EC50 = 1040.0 nM 5.98 Cytotoxicity against human H460 cells expressing high level of Bcl-2 after 72 hr... 21033669
Bcl-2-like protein 1 Ki = 1200.0 nM 5.92 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1290.0 nM 5.89 Displacement of F-BakBH3 from Mcl-1 after 30 mins by fluorescence polarization a... 21033669
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1290.0 nM 5.89 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
PC-3 EC50 = 1400.0 nM 5.85 Cytotoxicity against human PC3 cells expressing high level of Bcl-xL after 72 hr... 21033669
Apoptosis regulator Bcl-2 Ki = 1730.0 nM 5.76 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-like protein 1 IC50 = 1790.0 nM 5.75 Displacement of F-BakBH3 from Bcl-xL after 30 mins by fluorescence polarization ... 21033669
Bcl-2-like protein 1 IC50 = 1790.0 nM 5.75 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 2570.0 nM 5.59 Displacement of F-BakBH3 from Bcl-2 after 30 mins by fluorescence polarization a... 21033669
Apoptosis regulator Bcl-2 IC50 = 2570.0 nM 5.59 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
Apoptosis regulator Bcl-2 IC50 = 2570.0 nM 5.59 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -
NON-PROTEIN TARGET EC50 = 4750.0 nM 5.32 Cytotoxicity against human RS4:11 cells expressing high level of Bcl-2 and Bcl-x... 21033669
Bcl-2-related protein A1 Ki = 6470.0 nM 5.19 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
NON-PROTEIN TARGET EC50 = 8720.0 nM 5.06 Cytotoxicity against human BP3 cells expressing high level of Bfl-1 and Mcl-1 af... 21033669
Bcl-2-related protein A1 IC50 = 9720.0 nM 5.01 Displacement of F-BakBH3 from Bfl-1 after 30 mins by fluorescence polarization a... 21033669
Bcl-2-related protein A1 IC50 = 9720.0 nM 5.01 Fluorescence Polarization Assay: A Bak BH3 peptide (F-BakBH3) (GQVGRQLAIIGDDINR ... -

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