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Compound Detail

CHEMBL4061302

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O=C(O)CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Cl)cc32)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061302
Phase Preclinical
Structure Type MOL
InChI Key VISHSGZPGQKEFX-KHPPLWFESA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

368.8
MW (Da)
2.34
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClN2O4S2
MW 368.82
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.36

Activity Summary

IC50 7 meas. best 6.16
Kd 7 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.16 690.0 1
B-cell lymphoma 6 protein
CHEMBL4105786
 Kd 5.16 5.1429 7000.0 7
Farage
CHEMBL4483236
 IC50 4.47 4.47 33900.0 1
DOHH-2
CHEMBL2366181
 IC50 4.46 4.46 35100.0 1
OCI-Ly7
CHEMBL4523564
 IC50 4.41 4.41 39000.0 1
B-cell lymphoma 6 protein
CHEMBL4105786
 IC50 4.31 4.31 49000.0 1
SUD4
CHEMBL613711
 IC50 4.29 4.29 51300.0 1
Toledo
CHEMBL4296505
 IC50 4.18 4.18 65300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 690.0 nM 6.16 Inhibition of human CK2 protein 28485934
B-cell lymphoma 6 protein Kd = 7000.0 nM 5.16 Binding affinity to recombinant RED-NHS labelled BCL6 BTB domain (1 to 129 resid... 28760529
B-cell lymphoma 6 protein Kd = 7000.0 nM 5.16 Binding affinity to recombinant RED-NHS labeled BCL6 BTB domain (unknown origin)... 28471657
B-cell lymphoma 6 protein Kd = 7000.0 nM 5.16 Binding affinity to fluorescently labeled recombinant BCL6 BTB domain (unknown o... 29969259
B-cell lymphoma 6 protein Kd = 7000.0 nM 5.16 Binding affinity to recombinant BCL6 BTB domain (unknown origin) incubated for 1... 31895575
B-cell lymphoma 6 protein Kd = 7000.0 nM 5.16 Binding affinity to fluorescent labeled recombinant BCL-6 BTB domain (unknown or... 39208743
B-cell lymphoma 6 protein Kd = 7880.0 nM 5.1 Binding affinity to recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/... 31895575
B-cell lymphoma 6 protein Kd = 7900.0 nM 5.1 Binding affinity to human BCL6 BTP domain assessed as dissociation constant by b... 33844535
Farage IC50 = 33900.0 nM 4.47 Antiproliferative activity against human Farage cells assessed as reduction in c... 31895575
DOHH-2 IC50 = 35100.0 nM 4.46 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31895575
OCI-Ly7 IC50 = 39000.0 nM 4.41 Antiproliferative activity against human OCI-LY7 cells assessed as reduction in ... 31895575
B-cell lymphoma 6 protein IC50 = 49000.0 nM 4.31 Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged huma... 28485934
SUD4 IC50 = 51300.0 nM 4.29 Antiproliferative activity against human SUDHL4 cells assessed as reduction in c... 31895575
Toledo IC50 = 65300.0 nM 4.18 Antiproliferative activity against BCL6-negative human Toledo cells assessed as ... 31895575

Literature References

PubMed DOI Target Context # Activities
31895575 10.1021/acs.jmedchem.9b01618 B-cell lymphoma 6 protein 12
31895575 10.1021/acs.jmedchem.9b01618 SUD4 10
31895575 10.1021/acs.jmedchem.9b01618 Farage 3
28485934 10.1021/acs.jmedchem.7b00359 B-cell lymphoma 6 protein 3
31895575 10.1021/acs.jmedchem.9b01618 Toledo 2
31895575 10.1021/acs.jmedchem.9b01618 Mus musculus 2
28485934 10.1021/acs.jmedchem.7b00359 OCI-LY19 1
39208743 10.1016/j.ejmech.2024.116789 B-cell lymphoma 6 protein 1
29969259 10.1021/acs.jmedchem.8b00040 B-cell lymphoma 6 protein 1
28471657 10.1021/acs.jmedchem.7b00313 B-cell lymphoma 6 protein 1
28760529 10.1016/j.bmc.2017.07.037 B-cell lymphoma 6 protein 1
28485934 10.1021/acs.jmedchem.7b00359 AMO1 1
28485934 10.1021/acs.jmedchem.7b00359 KARPAS-422 1
28485934 10.1021/acs.jmedchem.7b00359 U2932 1
28485934 10.1021/acs.jmedchem.7b00359 SUD4 1
28485934 10.1021/acs.jmedchem.7b00359 SU-DHL-2 1
28485934 10.1021/acs.jmedchem.7b00359 OCI-Ly10 1
28485934 10.1021/acs.jmedchem.7b00359 OCI-Ly3 1
28485934 10.1021/acs.jmedchem.7b00359 TMD8 1
28485934 10.1021/acs.jmedchem.7b00359 OCI-Ly1 1

Data from ChEMBL 36 via Core Engine