Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4226052

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226052
Phase Preclinical
Structure Type MOL
InChI Key RWLOGRLTDKDANT-TYIYNAFKSA-N
6
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

923.5
MW (Da)
5.77
ALogP
15
HBA
3
HBD
204.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H47ClN8O9S
MW 923.45
Aromatic Rings 5
Heavy Atoms 65
NP-Likeness -1.08

Activity Summary

Kd 11 meas. best 7.7
IC50 5 meas. best 8.98
EC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.98 8.98 1.1 1
RS4-11
CHEMBL2366159
 IC50 8.48 8.48 3.3 2
MV4-11
CHEMBL613835
 EC50 7.77 7.77 17.0 1
MOLM-13
CHEMBL3706572
 IC50 7.74 7.74 18.2 2
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.7 7.5111 20.0 9
Protein cereblon
CHEMBL3763008
 Kd 7.55 6.535 28.0 2
HL-60
CHEMBL383
 EC50 7.46 7.46 34.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 1.05 nM 8.98 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
RS4-11 IC50 = 3.3 nM 8.48 Cytotoxicity against human RS4:11 cells assessed as cell growth inhibition after... 28339196
RS4-11 IC50 = 3.3 nM 8.48 Growth inhibition of human RS4:11 cells after 96 hrs by CCK8 assay 30019901
MV4-11 EC50 = 16.98 nM 7.77 Antiproliferative activity against human MV4-11 cells after 48 hrs by CellTiter-... 28595007
MOLM-13 IC50 = 18.2 nM 7.74 Cytotoxicity against human MOLM13 cells assessed as cell growth inhibition after... 28339196
MOLM-13 IC50 = 18.2 nM 7.74 Growth inhibition of human MOLM13 cells after 96 hrs by CCK8 assay 30019901
Bromodomain-containing protein 4 Kd = 20.0 nM 7.7 Inhibition of BRD4 (unknown origin) assessed as dissociation constant 32502863
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 (unknown origin) 31035238
Protein cereblon Kd = 28.0 nM 7.55 Binding affinity to CRBN (unknown origin) 31035238
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant ... 33616410
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 BD1 domain (unknown origin) 32871345
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 BD2 domain (unknown origin) 32871345
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 BD1 in human Burkitts lymphoma cells assessed as dissoc... 36202064
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 BD1 (unknown origin) 32698111
Bromodomain-containing protein 4 Kd = 28.0 nM 7.55 Binding affinity to BRD4 BD2 (unknown origin) 32698111
HL-60 EC50 = 34.67 nM 7.46 Antiproliferative activity against human HL60 cells after 48 hrs by CellTiter-Gl... 28595007
Bromodomain-containing protein 4 Kd = 90.0 nM 7.05 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant ... 33616410
Protein cereblon Kd = 3000.0 nM 5.52 Binding affinity to CRBN in human Burkitts lymphoma cells assessed as dissociati... 36202064

Literature References

PubMed DOI Target Context # Activities
30684871 10.1016/j.ejmech.2019.01.023 Protein cereblon/Bromodomain-containing protein 4 7
31047748 10.1016/j.bmcl.2019.04.030 Protein cereblon/Bromodomain-containing protein 4 4
36202064 10.1016/j.bmc.2022.117033 Bromodomain-containing protein 4 4
28595007 10.1021/acs.jmedchem.6b01912 Unchecked 4
28595007 10.1021/acs.jmedchem.6b01912 von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 4 4
33616410 10.1021/acs.jmedchem.0c01487 von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 3
28595007 10.1021/acs.jmedchem.6b01912 HL-60 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33616410 10.1021/acs.jmedchem.0c01487 Bromodomain-containing protein 4 2
32871345 10.1016/j.ejmech.2020.112750 Protein cereblon/Bromodomain-containing protein 4 2
32698111 10.1016/j.ejmech.2020.112539 Bromodomain-containing protein 4 2
38505842 10.1021/acsmedchemlett.3c00490 Protein cereblon/Bromodomain-containing protein 4 2
32871345 10.1016/j.ejmech.2020.112750 Bromodomain-containing protein 4 2
28595007 10.1021/acs.jmedchem.6b01912 MV4-11 2
28595007 10.1021/acs.jmedchem.6b01912 von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 3 2
28595007 10.1021/acs.jmedchem.6b01912 von Hippel-Lindau disease tumor suppressor/Elongin-B/Elongin-C/Bromodomain-containing protein 2 2
37178483 10.1016/j.ejmech.2023.115444 Protein cereblon/Bromodomain-containing protein 4 2
32858471 10.1016/j.ejmech.2020.112698 Protein cereblon/Bromodomain-containing protein 4 2
32698111 10.1016/j.ejmech.2020.112539 Protein cereblon/Bromodomain-containing protein 4 2

Data from ChEMBL 36 via Core Engine