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Compound Detail

CHEMBL5204980

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C[C@@H]1CN(c2ncc(F)c(Nc3ccc(NC(=O)c4cccc(Br)n4)cc3)n2)C[C@H](C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204980
Phase Preclinical
Structure Type MOL
InChI Key YJGYJPZYSQTACG-OKILXGFUSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

500.4
MW (Da)
3.96
ALogP
7
HBA
3
HBD
95.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrFN7O
MW 500.38
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.52

Activity Summary

IC50 6 meas. best 5.96
Kd 2 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DOHH-2
CHEMBL2366181
 IC50 5.96 5.96 1100.0 1
SU-DHL-6
CHEMBL4296496
 IC50 5.96 5.96 1100.0 1
Farage
CHEMBL4483236
 IC50 5.96 5.96 1100.0 1
OCI-Ly7
CHEMBL4523564
 IC50 5.96 5.96 1100.0 1
B-cell lymphoma 6 protein
CHEMBL4105786
 Kd 5.86 5.825 1370.0 2
SUD4
CHEMBL613711
 IC50 5.86 5.86 1390.0 1
L02
CHEMBL4296457
 IC50 4.67 4.67 21610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-6 IC50 = 1100.0 nM 5.96 Antitumor activity against BCL6 dependent human SU-DHL-6 cells assessed as cell ... 36441945
OCI-Ly7 IC50 = 1100.0 nM 5.96 Antitumor activity against BCL6 dependent human OCILY7 cells assessed as cell gr... 36441945
Farage IC50 = 1100.0 nM 5.96 Antitumor activity against BCL6 dependent human Farage cells assessed as cell gr... 36441945
DOHH-2 IC50 = 1100.0 nM 5.96 Antitumor activity against BCL6 dependent human DOHH-2 cells assessed as cell gr... 36441945
SUD4 IC50 = 1390.0 nM 5.86 Antitumor activity against BCL6 dependent human SU-DHL-4 cells assessed as cell ... 36441945
B-cell lymphoma 6 protein Kd = 1370.0 nM 5.86 Inhibition of BCL6 (unknown origin) by HTRF assay 36441945
B-cell lymphoma 6 protein Kd = 1610.0 nM 5.79 Binding affinity to BCL6 BTB domain (unknown origin) by SPR analysis 36441945
L02 IC50 = 21610.0 nM 4.67 Antitumor activity against human L02 cells assessed as cell growth inhibition 36441945

Literature References

PubMed DOI Target Context # Activities
36441945 10.1021/acs.jmedchem.2c01433 B-cell lymphoma 6 protein 2
36441945 10.1021/acs.jmedchem.2c01433 SUD4 1
36441945 10.1021/acs.jmedchem.2c01433 L02 1
36441945 10.1021/acs.jmedchem.2c01433 SU-DHL-6 1
36441945 10.1021/acs.jmedchem.2c01433 OCI-Ly7 1
36441945 10.1021/acs.jmedchem.2c01433 Farage 1
36441945 10.1021/acs.jmedchem.2c01433 DOHH-2 1

Data from ChEMBL 36 via Core Engine