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Compound Detail

CHEMBL5202768

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

Basic Information

ChEMBL ID CHEMBL5202768
Phase Preclinical
Structure Type MOL
InChI Key ZILGMVUCXJAIFQ-KHPPLWFESA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
2.45
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrN2O4S2
MW 413.27
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 4.44
Kd 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell lymphoma 6 protein
CHEMBL4105786
 Kd 5.16 5.16 7000.0 1
DOHH-2
CHEMBL2366181
 IC50 4.44 4.44 36000.0 1
OCI-Ly1
CHEMBL4296480
 IC50 4.44 4.44 36000.0 1
SU-DHL-6
CHEMBL4296496
 IC50 4.44 4.44 36000.0 1
Farage
CHEMBL4483236
 IC50 4.44 4.44 36000.0 1
RCK8
CHEMBL4523563
 IC50 4.44 4.44 36000.0 1
OCI-Ly7
CHEMBL4523564
 IC50 4.44 4.44 36000.0 1
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36000.0 1
SUD4
CHEMBL613711
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell lymphoma 6 protein Kd = 7000.0 nM 5.16 Binding affinity to recombinant RED-NHS labelled BCL6 BTB domain (unknown origin... 36441945
Farage IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human Farage cells assessed as cell growth i... 36441945
SU-DHL-6 IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human SU-DHL-6 cells assessed as cell growth... 36441945
DOHH-2 IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human DOHH-2 cells assessed as cell growth i... 36441945
Unchecked IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human SC1 cells assessed as cell growth inhb... 36441945
OCI-Ly7 IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human OCILY7 cells assessed as cell growth i... 36441945
RCK8 IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human RCK8 cells assessed as cell growth inh... 36441945
SUD4 IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human SU-DHL-4 cells assessed as cell growth... 36441945
OCI-Ly1 IC50 = 36000.0 nM 4.44 Cytotoxicity against BCL6-dependent human OCI-Ly1 cells assessed as cell growth ... 36441945

Literature References

PubMed DOI Target Context # Activities
36441945 10.1021/acs.jmedchem.2c01433 OCI-Ly1 2
36441945 10.1021/acs.jmedchem.2c01433 B-cell lymphoma 6 protein 1
36441945 10.1021/acs.jmedchem.2c01433 Farage 1
36441945 10.1021/acs.jmedchem.2c01433 SU-DHL-6 1
36441945 10.1021/acs.jmedchem.2c01433 DOHH-2 1
36441945 10.1021/acs.jmedchem.2c01433 Unchecked 1
36441945 10.1021/acs.jmedchem.2c01433 OCI-Ly7 1
36441945 10.1021/acs.jmedchem.2c01433 RCK8 1
36441945 10.1021/acs.jmedchem.2c01433 SUD4 1
36441945 10.1021/acs.jmedchem.2c01433 KARPAS-422 1
36441945 10.1021/acs.jmedchem.2c01433 OCI-LY19 1
36441945 10.1021/acs.jmedchem.2c01433 Toledo 1
36441945 10.1021/acs.jmedchem.2c01433 No relevant target 1

Data from ChEMBL 36 via Core Engine