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Compound Detail

CHEMBL3265299

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O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265299
Phase Preclinical
Structure Type MOL
InChI Key CTGZINWTGVOSRK-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
5.32
ALogP
6
HBA
3
HBD
112.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19NO6S2
MW 481.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

IC50 5 meas. best 6.75
Ki 5 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.75 6.295 180.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.75 6.75 180.0 1
Bcl-2-like protein 2
CHEMBL4677
 Ki 5.8 5.8 1580.0 1
Bcl-2-related protein A1
CHEMBL6044
 Ki 5.47 5.47 3360.0 1
MV4-11
CHEMBL613835
 IC50 5.37 5.37 4240.0 1
HL-60
CHEMBL383
 IC50 5.32 5.32 4780.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.12 5.12 7560.0 1
Bcl-2-like protein 1
CHEMBL4625
 Ki 4.98 4.98 10580.0 1
K562
CHEMBL385
 IC50 4.85 4.85 14080.0 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 IC50 = 180.0 nM 6.75 Inhibition of MCL1 (unknown origin) 25516789
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 180.0 nM 6.75 Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origi... 24749893
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1450.0 nM 5.84 Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in E... 24749893
Bcl-2-like protein 2 Ki = 1580.0 nM 5.8 Displacement of Flu-BID/FAM-BID from His-tagged BCLW (1 to 155) (unknown origin)... 24749893
Bcl-2-related protein A1 Ki = 3360.0 nM 5.47 Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown ori... 24749893
MV4-11 IC50 = 4240.0 nM 5.37 Cytotoxicity against human MV4-11 cells assessed as intracellular ATP level afte... 24749893
HL-60 IC50 = 4780.0 nM 5.32 Cytotoxicity against human HL60 cells assessed as intracellular ATP level after ... 24749893
Apoptosis regulator Bcl-2 Ki = 7560.0 nM 5.12 Displacement of Flu-BID/FAM-BID from His-tagged BCL2 (1 to 202) (unknown origin)... 24749893
Bcl-2-like protein 1 Ki = 10580.0 nM 4.98 Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origi... 24749893
K562 IC50 = 14080.0 nM 4.85 Cytotoxicity against human K562 cells assessed as intracellular ATP level after ... 24749893

Literature References

PubMed DOI Target Context # Activities
24749893 10.1021/jm500010b HL-60 14
24749893 10.1021/jm500010b Induced myeloid leukemia cell differentiation protein Mcl-1 4
24749893 10.1021/jm500010b Unchecked 4
24749893 10.1021/jm500010b Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 3
24749893 10.1021/jm500010b Apoptosis regulator Bcl-2 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 Bcl-2-like protein 2 1
24749893 10.1021/jm500010b Bcl-2-like protein 1 1
25516789 10.1021/ml500388q Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine