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Compound Detail

CHEMBL5542692

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O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542692
Phase Preclinical
Structure Type MOL
InChI Key XAAZYOXXBPRYRS-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

813.0
MW (Da)
9.11
ALogP
10
HBA
3
HBD
168.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H44N6O7S
MW 812.95
Aromatic Rings 6
Heavy Atoms 59
NP-Likeness -0.96

Activity Summary

IC50 9 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 8.68 8.275 2.1 4
RS4-11
CHEMBL2366159
 IC50 7.41 7.41 39.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 6.05 6.05 900.0 3
MOLT-4
CHEMBL614177
 IC50 5.29 5.29 5095.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 IC50 = 2.1 nM 8.68 Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) a... 38695063
Apoptosis regulator Bcl-2 IC50 = 7.2 nM 8.14 Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... -
Apoptosis regulator Bcl-2 IC50 = 7.2 nM 8.14 Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... -
Apoptosis regulator Bcl-2 IC50 = 7.2 nM 8.14 Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... -
RS4-11 IC50 = 39.0 nM 7.41 Inhibition of cell growth in human RS4-11 cells incubated for 2 days by CellTite... 38695063
Bcl-2-like protein 1 IC50 = 900.0 nM 6.05 Inhibition of Bcl-Xl (unknown origin) 38695063
Bcl-2-like protein 1 IC50 = 900.0 nM 6.05 Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... -
Bcl-2-like protein 1 IC50 = 900.0 nM 6.05 Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tes... -
MOLT-4 IC50 = 5095.0 nM 5.29 Inhibition of cell growth in human MOLT-4 cells incubated for 2 days by CellTite... 38695063

Literature References

PubMed DOI Target Context # Activities
38695063 10.1021/acs.jmedchem.4c00027 Apoptosis regulator Bcl-2 1
38695063 10.1021/acs.jmedchem.4c00027 Bcl-2-like protein 1 1
38695063 10.1021/acs.jmedchem.4c00027 RS4-11 1
38695063 10.1021/acs.jmedchem.4c00027 MOLT-4 1

Data from ChEMBL 36 via Core Engine