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Compound Detail

CHEMBL4213809

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CC(=O)N1c2ccc(-c3cnc(C(N)=O)nc3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213809
Phase Preclinical
Structure Type MOL
InChI Key JVAKWUYUZCOCKR-XMMPIXPASA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
2.89
ALogP
6
HBA
2
HBD
112.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N5O3
MW 457.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.34

Activity Summary

IC50 10 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.5 6.8 31.6 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.3 6.5 50.1 2
PBMC
CHEMBL613107
 IC50 7.2 7.2 63.1 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.0 6.4 100.0 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 7.0 6.65 100.0 2
Blood
CHEMBL613416
 IC50 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 IC50 = 31.62 nM 7.5 Inhibition of BRD3 BD2 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 4 IC50 = 50.12 nM 7.3 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ... 29656650
PBMC IC50 = 63.1 nM 7.2 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced MC... 29656650
Bromodomain-containing protein 2 IC50 = 100.0 nM 7.0 Inhibition of human BRD2 BD2 after 30 mins by TR-FRET assay 29656650
Bromodomain testis-specific protein IC50 = 100.0 nM 7.0 Inhibition of BRDT BD2 (unknown origin) after 30 mins by TR-FRET assay 29656650
Blood IC50 = 398.11 nM 6.4 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 29656650
Bromodomain testis-specific protein IC50 = 501.19 nM 6.3 Inhibition of BRDT BD1 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 3 IC50 = 794.33 nM 6.1 Inhibition of BRD3 BD1 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 2 IC50 = 1584.89 nM 5.8 Inhibition of human BRD2 BD1 after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 4 IC50 = 1995.26 nM 5.7 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after... 29656650

Literature References

PubMed DOI Target Context # Activities
29656650 10.1021/acs.jmedchem.7b01666 No relevant target 4
29656650 10.1021/acs.jmedchem.7b01666 Unchecked 3
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 4 3
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 2 2
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 3 2
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain testis-specific protein 2
29656650 10.1021/acs.jmedchem.7b01666 Hepatocyte 2
29656650 10.1021/acs.jmedchem.7b01666 Peregrin 1
29656650 10.1021/acs.jmedchem.7b01666 PBMC 1
29656650 10.1021/acs.jmedchem.7b01666 Blood 1

Data from ChEMBL 36 via Core Engine