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Compound Detail

CHEMBL4441390

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Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441390
Phase Preclinical
Structure Type MOL
InChI Key CIBHWLGHOAYWGR-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.33
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N7
MW 363.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.25 6.07 560.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.11 5.865 770.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 5.8 5.8 1600.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.75 5.335 1800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 560.0 nM 6.25 Inhibition of BRD4 C-terminal bromodomain 2 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 3 IC50 = 770.0 nM 6.11 Inhibition of BRD3 N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 4 IC50 = 1300.0 nM 5.89 Inhibition of BRD4 N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain testis-specific protein IC50 = 1600.0 nM 5.8 Inhibition of BRDT N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 2 IC50 = 1800.0 nM 5.75 Inhibition of BRD2 N-terminal bromodomain 1 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 3 IC50 = 2400.0 nM 5.62 Inhibition of BRD3 C-terminal bromodomain 2 (unknown origin) expressed in Escher... 30253095
Bromodomain-containing protein 2 IC50 = 12000.0 nM 4.92 Inhibition of BRD2 C-terminal bromodomain 2 (unknown origin) expressed in Escher... 30253095

Literature References

PubMed DOI Target Context # Activities
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 4 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 3 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain-containing protein 2 2
30253095 10.1021/acs.jmedchem.8b01248 Bromodomain testis-specific protein 1

Data from ChEMBL 36 via Core Engine