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Compound Detail

CHEMBL4228904

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CNC(=O)c1ncc2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228904
Phase Preclinical
Structure Type MOL
InChI Key SMYWDSZXWMKRLF-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.75
ALogP
6
HBA
2
HBD
105.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N5O3
MW 351.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

IC50 6 meas. best 6.72
Ki 6 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 7.37 7.23 42.4 2
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 7.24 7.12 57.3 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.82 6.755 152.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.72 6.625 189.0 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.66 6.655 218.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.32 6.26 484.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 42.4 nM 7.37 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 Ki = 57.3 nM 7.24 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 3 Ki = 82.1 nM 7.09 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 Ki = 101.0 nM 7.0 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 Ki = 152.0 nM 6.82 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 3 IC50 = 189.0 nM 6.72 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 Ki = 205.0 nM 6.69 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 IC50 = 218.0 nM 6.66 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 2 IC50 = 224.0 nM 6.65 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 3 IC50 = 294.0 nM 6.53 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 IC50 = 484.0 nM 6.32 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 28339196
Bromodomain-containing protein 4 IC50 = 630.0 nM 6.2 Inhibition of FAM-labeled ZBA248 binding to recombinant N-terminal His6-tagged B... 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

Data from ChEMBL 36 via Core Engine