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

CHEMBL4228445

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
CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228445
Phase Preclinical
Structure Type MOL
InChI Key JNYHQYRTYFSMSQ-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.59
ALogP
9
HBA
3
HBD
135.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N8O3
MW 500.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 8.72
Ki 6 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 9.74 9.71 0.2 2
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 9.57 9.31 0.3 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 9.3 9.15 0.5 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.72 8.45 1.9 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 8.51 8.46 3.1 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.15 8.15 7.0 2
RS4-11
CHEMBL2366159
 IC50 7.62 7.62 24.1 1
MOLM-13
CHEMBL3706572
 IC50 7.59 7.59 25.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 0.18 nM 9.74 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 3 Ki = 0.21 nM 9.68 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 Ki = 0.27 nM 9.57 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 Ki = 0.5 nM 9.3 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 Ki = 0.9 nM 9.05 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 Ki = 1.0 nM 9.0 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 3 IC50 = 1.9 nM 8.72 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 IC50 = 3.1 nM 8.51 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 IC50 = 3.9 nM 8.41 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 3 IC50 = 6.6 nM 8.18 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 IC50 = 7.0 nM 8.15 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 IC50 = 7.0 nM 8.15 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
RS4-11 IC50 = 24.1 nM 7.62 Cytotoxicity against human RS4:11 cells assessed as cell growth inhibition after... 28339196
MOLM-13 IC50 = 25.6 nM 7.59 Cytotoxicity against human MOLM13 cells assessed as cell growth inhibition after... 28339196

Literature References

PubMed DOI Target Context # Activities
28339196 10.1021/acs.jmedchem.6b01816 Bromodomain-containing protein 4 4
28339196 10.1021/acs.jmedchem.6b01816 Bromodomain-containing protein 3 4
28339196 10.1021/acs.jmedchem.6b01816 Bromodomain-containing protein 2 4
28339196 10.1021/acs.jmedchem.6b01816 MOLM-13 3
28339196 10.1021/acs.jmedchem.6b01816 RS4-11 3
28339196 10.1021/acs.jmedchem.6b01816 Protein cereblon/Cullin-4A/Bromodomain-containing protein 2 2
28339196 10.1021/acs.jmedchem.6b01816 Protein cereblon/Cullin-4A/Bromodomain-containing protein 3 2
28339196 10.1021/acs.jmedchem.6b01816 Protein cereblon/Cullin-4A/Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
28339196 10.1021/acs.jmedchem.6b01816 Unchecked 1

Data from ChEMBL 36 via Core Engine