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Compound Detail

CHEMBL3265295

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O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265295
Phase Preclinical
Structure Type MOL
InChI Key LBXNABMPJYFQLL-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
5.19
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19NO5S2
MW 465.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

Ki 5 meas. best 6.42
IC50 4 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.42 6.42 380.0 1
Bcl-2-like protein 2
CHEMBL4677
 Ki 5.66 5.66 2190.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.64 5.64 2310.0 1
Bcl-2-related protein A1
CHEMBL6044
 Ki 5.5 5.5 3180.0 1
MV4-11
CHEMBL613835
 IC50 5.33 5.33 4650.0 1
HL-60
CHEMBL383
 IC50 5.26 5.26 5480.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.11 5.11 7850.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 4.82 4.82 15140.0 1
K562
CHEMBL385
 IC50 4.52 4.52 29890.0 1

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 = 380.0 nM 6.42 Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi... 24749893
Bcl-2-like protein 2 Ki = 2190.0 nM 5.66 Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin)... 24749893
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2310.0 nM 5.64 Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E... 24749893
Bcl-2-related protein A1 Ki = 3180.0 nM 5.5 Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown ori... 24749893
MV4-11 IC50 = 4650.0 nM 5.33 Cytotoxicity against human MV4-11 cells assessed as intracellular ATP level afte... 24749893
HL-60 IC50 = 5480.0 nM 5.26 Cytotoxicity against human HL60 cells assessed as intracellular ATP level after ... 24749893
Apoptosis regulator Bcl-2 Ki = 7850.0 nM 5.11 Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin)... 24749893
Bcl-2-like protein 1 Ki = 15140.0 nM 4.82 Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origi... 24749893
K562 IC50 = 29890.0 nM 4.52 Cytotoxicity against human K562 cells assessed as intracellular ATP level after ... 24749893

Literature References

PubMed DOI Target Context # Activities
24749893 10.1021/jm500010b Induced myeloid leukemia cell differentiation protein Mcl-1 3
24749893 10.1021/jm500010b HL-60 2
24749893 10.1021/jm500010b MV4-11 2
24749893 10.1021/jm500010b K562 2
24749893 10.1021/jm500010b Bcl-2-related protein A1 1
24749893 10.1021/jm500010b Apoptosis regulator Bcl-2 1
24749893 10.1021/jm500010b Bcl-2-like protein 2 1
24749893 10.1021/jm500010b Bcl-2-like protein 1 1

Data from ChEMBL 36 via Core Engine