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Compound Detail

CHEMBL4077392

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O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077392
Phase Preclinical
Structure Type MOL
InChI Key MUSYPBPUEKXCSS-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
3.38
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15ClN6O
MW 366.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.71

Activity Summary

IC50 10 meas. best 6.32
Kd 5 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell lymphoma 6 protein
CHEMBL4105786
 Kd 7.11 6.634 78.0 5
B-cell lymphoma 6 protein
CHEMBL4105786
 IC50 6.32 5.67 480.0 5
SUD4
CHEMBL613711
 IC50 4.61 4.61 24300.0 1
Farage
CHEMBL4483236
 IC50 4.47 4.47 33500.0 1
OCI-Ly7
CHEMBL4523564
 IC50 4.47 4.47 33900.0 1
Toledo
CHEMBL4296505
 IC50 4.4 4.4 39500.0 1
DOHH-2
CHEMBL2366181
 IC50 4.32 4.32 47600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell lymphoma 6 protein Kd = 78.0 nM 7.11 Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB do... 28471657
B-cell lymphoma 6 protein Kd = 78.0 nM 7.11 Binding affinity to BCL6 BTB domain (unknown origin) by SPR analysis 36441945
B-cell lymphoma 6 protein Kd = 78.0 nM 7.11 Binding affinity to human BCL6 BTP domain assessed as dissociation constant by S... 33844535
B-cell lymphoma 6 protein IC50 = 480.0 nM 6.32 Inhibition of biotinylated C-terminal BCOR (unknown origin) binding to wild-type... 28471657
B-cell lymphoma 6 protein IC50 = 480.0 nM 6.32 Binding affinity to BCL6 BTB domain (unknown origin) by ELISA 36441945
B-cell lymphoma 6 protein Kd = 1190.0 nM 5.92 Binding affinity to recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/... 31895575
B-cell lymphoma 6 protein Kd = 1200.0 nM 5.92 Binding affinity to human BCL6 BTP domain assessed as dissociation constant by b... 33844535
B-cell lymphoma 6 protein IC50 = 2699.0 nM 5.57 Inhibition FITC-labeled BCoR peptide binding to wild type human BCL6 BTB domain ... 32551010
B-cell lymphoma 6 protein IC50 = 8600.0 nM 5.07 Inhibition of VP16 activation domain-fused human BCOR (112 to 753 amino acid res... 28471657
B-cell lymphoma 6 protein IC50 = 8600.0 nM 5.07 Binding affinity to BCL6 BTB domain (unknown origin) by mammalian two hybrid ass... 36441945
SUD4 IC50 = 24300.0 nM 4.61 Antiproliferative activity against human SUDHL4 cells assessed as reduction in c... 31895575
Farage IC50 = 33500.0 nM 4.47 Antiproliferative activity against human Farage cells assessed as reduction in c... 31895575
OCI-Ly7 IC50 = 33900.0 nM 4.47 Antiproliferative activity against human OCI-LY7 cells assessed as reduction in ... 31895575
Toledo IC50 = 39500.0 nM 4.4 Antiproliferative activity against BCL6-negative human Toledo cells assessed as ... 31895575
DOHH-2 IC50 = 47600.0 nM 4.32 Antiproliferative activity against human DOHH2 cells assessed as reduction in ce... 31895575

Literature References

PubMed DOI Target Context # Activities
31895575 10.1021/acs.jmedchem.9b01618 B-cell lymphoma 6 protein 11
31895575 10.1021/acs.jmedchem.9b01618 SUD4 10
28471657 10.1021/acs.jmedchem.7b00313 B-cell lymphoma 6 protein 3
31895575 10.1021/acs.jmedchem.9b01618 Farage 3
31895575 10.1021/acs.jmedchem.9b01618 Toledo 3
36441945 10.1021/acs.jmedchem.2c01433 B-cell lymphoma 6 protein 3
32551010 10.1021/acsmedchemlett.0c00111 B-cell lymphoma 6 protein 2
33844535 10.1021/acs.jmedchem.0c01686 B-cell lymphoma 6 protein 2
31895575 10.1021/acs.jmedchem.9b01618 DOHH-2 1
31895575 10.1021/acs.jmedchem.9b01618 OCI-Ly7 1
31895575 10.1021/acs.jmedchem.9b01618 L02 1
31895575 10.1021/acs.jmedchem.9b01618 Unchecked 1
31895575 10.1021/acs.jmedchem.9b01618 NCM460 1
31895575 10.1021/acs.jmedchem.9b01618 PNT1A 1

Data from ChEMBL 36 via Core Engine