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Compound Detail

CHEMBL3401826

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Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401826
Phase Preclinical
Structure Type MOL
InChI Key MBJDUEXPIYPSAL-FQDLFVGUSA-N
7
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

598.8
MW (Da)
5.98
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H26N2O4S3
MW 598.77
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.18

Activity Summary

Ki 18 meas. best 6.6
IC50 10 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 6.6 6.3983 250.0 6
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 6.3 6.1033 500.0 6
Bcl-2-like protein 1
CHEMBL4625
 Ki 6.24 6.0833 570.0 6
PC-3
CHEMBL390
 IC50 4.52 4.44 30130.0 3
Jurkat
CHEMBL397
 IC50 4.5 4.5 31840.0 1
K562
CHEMBL385
 IC50 4.48 4.39 32800.0 4
MDA-MB-231
CHEMBL400
 IC50 4.45 4.395 35200.0 2

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 = 250.0 nM 6.6 Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins ... 26558516
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 250.0 nM 6.6 Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubat... 25818766
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 290.0 nM 6.54 Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay 26421995
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 440.0 nM 6.36 Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown or... 28233676
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 470.0 nM 6.33 Inhibition of 5-FAM-Bid-BH3 peptide binding to Mcl1 (unknown origin) pre-incubat... 28866374
Apoptosis regulator Bcl-2 Ki = 500.0 nM 6.3 Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay 26421995
Bcl-2-like protein 1 Ki = 570.0 nM 6.24 Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay 26421995
Apoptosis regulator Bcl-2 Ki = 620.0 nM 6.21 Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins ... 26558516
Bcl-2-like protein 1 Ki = 660.0 nM 6.18 Inhibition of Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 as substrate preincuba... 25818766
Bcl-2-like protein 1 Ki = 660.0 nM 6.18 Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins... 26558516
Apoptosis regulator Bcl-2 Ki = 720.0 nM 6.14 Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubat... 25818766
Apoptosis regulator Bcl-2 Ki = 760.0 nM 6.12 Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown or... 28233676
Bcl-2-like protein 1 Ki = 810.0 nM 6.09 Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl-XL (unknown ... 28233676
Apoptosis regulator Bcl-2 Ki = 940.0 nM 6.03 Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubat... 28866374
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 1100.0 nM 5.96 Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by f... 31079964
Bcl-2-like protein 1 Ki = 1200.0 nM 5.92 Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl-XL (unknown origin) pre-incub... 28866374
Bcl-2-like protein 1 Ki = 1300.0 nM 5.89 Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl-XL (unknown origin) by... 31079964
Apoptosis regulator Bcl-2 Ki = 1500.0 nM 5.82 Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by f... 31079964
PC-3 IC50 = 30130.0 nM 4.52 Antiproliferative activity against human PC3 cells incubated for 48 hrs by MTT a... 28866374
Jurkat IC50 = 31840.0 nM 4.5 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 31079964

Literature References

PubMed DOI Target Context # Activities
31079964 10.1016/j.bmc.2019.05.003 Jurkat 9
26421995 10.1016/j.bmcl.2015.09.051 MDA-MB-231 1
31079964 10.1016/j.bmc.2019.05.003 K562 1
28866374 10.1016/j.bmc.2017.08.024 Bcl-2-like protein 1 1
28233676 10.1016/j.bmc.2017.02.014 Apoptosis regulator Bcl-2 1
28233676 10.1016/j.bmc.2017.02.014 Bcl-2-like protein 1 1
28233676 10.1016/j.bmc.2017.02.014 Induced myeloid leukemia cell differentiation protein Mcl-1 1
26558516 10.1016/j.bmc.2015.10.023 Bcl-2-like protein 1 1
26558516 10.1016/j.bmc.2015.10.023 Apoptosis regulator Bcl-2 1
26421995 10.1016/j.bmcl.2015.09.051 PC-3 1
26421995 10.1016/j.bmcl.2015.09.051 K562 1
25818766 10.1016/j.bmc.2015.03.024 Apoptosis regulator Bcl-2 1
26421995 10.1016/j.bmcl.2015.09.051 Induced myeloid leukemia cell differentiation protein Mcl-1 1
26421995 10.1016/j.bmcl.2015.09.051 Bcl-2-like protein 1 1
26421995 10.1016/j.bmcl.2015.09.051 Apoptosis regulator Bcl-2 1
26558516 10.1016/j.bmc.2015.10.023 MDA-MB-231 1
26558516 10.1016/j.bmc.2015.10.023 PC-3 1
26558516 10.1016/j.bmc.2015.10.023 K562 1
26558516 10.1016/j.bmc.2015.10.023 Induced myeloid leukemia cell differentiation protein Mcl-1 1
25818766 10.1016/j.bmc.2015.03.024 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine