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Compound Detail

CHEMBL4218735

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CC(=O)N1c2ccc(C3=CCNCC3)cc2N(Cc2ccccc2CO)C[C@@H]1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218735
Phase Preclinical
Structure Type MOL
InChI Key ARWMKZDWGIOCEU-AREMUKBSSA-N
9
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
3.71
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O2
MW 417.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.08

Activity Summary

Kd 13 meas. best 8.18
IC50 11 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.18 6.6775 6.6 4
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 7.71 6.875 19.5 2
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 7.68 6.705 20.9 2
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 7.49 6.685 32.4 2
PBMC
CHEMBL613107
 IC50 7.4 7.4 39.8 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 7.3 6.6 50.1 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.2 6.35 63.1 2
Bromodomain testis-specific protein
CHEMBL1795185
 IC50 6.7 6.25 199.5 2
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.5 6.05 316.2 2
Blood
CHEMBL613416
 IC50 6.0 6.0 1000.0 1
Peregrin
CHEMBL3132741
 Kd 5.61 5.61 2454.7 1
Transcription initiation factor TFIID subunit 1
CHEMBL3217390
 Kd 4.84 4.84 14454.4 1
Bromodomain and WD repeat-containing protein 1
CHEMBL3351192
 Kd 4.82 4.82 15135.6 1
Peregrin
CHEMBL3132741
 IC50 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 Kd = 6.607 nM 8.18 Binding affinity to human partial length DNA-tagged BRD4 isoform long BD2 expres... 29656650
Bromodomain-containing protein 3 Kd = 19.5 nM 7.71 Binding affinity to human partial length DNA-tagged BRD3 BD2 expressed in bacter... 29656650
Bromodomain testis-specific protein Kd = 20.89 nM 7.68 Binding affinity to human partial length DNA-tagged BRDT isoform b BD2 expressed... 29656650
Bromodomain-containing protein 2 Kd = 32.36 nM 7.49 Binding affinity to human partial length DNA-tagged BRD2 isoform 1 BD2 expressed... 29656650
PBMC IC50 = 39.81 nM 7.4 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced MC... 29656650
Bromodomain-containing protein 3 IC50 = 50.12 nM 7.3 Inhibition of BRD3 BD2 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 4 IC50 = 63.1 nM 7.2 Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ... 29656650
Bromodomain-containing protein 4 Kd = 63.0 nM 7.2 Inhibition of BRD4-BD2 (unknown origin) (K333 to E460 residues) expressed in bac... 35348328
Bromodomain testis-specific protein IC50 = 199.53 nM 6.7 Inhibition of BRDT BD2 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 2 IC50 = 316.23 nM 6.5 Inhibition of human BRD2 BD2 after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 3 Kd = 912.01 nM 6.04 Binding affinity to human partial length DNA-tagged BRD3 BD1 expressed in bacter... 29656650
Blood IC50 = 1000.0 nM 6.0 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 29656650
Bromodomain-containing protein 3 IC50 = 1258.93 nM 5.9 Inhibition of BRD3 BD1 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 2 Kd = 1318.26 nM 5.88 Binding affinity to human partial length DNA-tagged BRD2 isoform 1 BD1 expressed... 29656650
Bromodomain-containing protein 4 Kd = 1548.82 nM 5.81 Binding affinity to human partial length DNA-tagged BRD4 isoform long BD1 expres... 29656650
Bromodomain testis-specific protein IC50 = 1584.89 nM 5.8 Inhibition of BRDT BD1 (unknown origin) after 30 mins by TR-FRET assay 29656650
Bromodomain testis-specific protein Kd = 1862.09 nM 5.73 Binding affinity to human partial length DNA-tagged BRDT isoform b BD1 expressed... 29656650
Peregrin Kd = 2454.71 nM 5.61 Binding affinity to human partial length DNA-tagged BRPF1 expressed in bacterial... 29656650
Bromodomain-containing protein 2 IC50 = 2511.89 nM 5.6 Inhibition of human BRD2 BD1 after 30 mins by TR-FRET assay 29656650
Bromodomain-containing protein 4 Kd = 3000.0 nM 5.52 Inhibition of BRD4-BD1 (unknown origin) (N44 to E168 residues) expressed in bact... 35348328

Literature References

PubMed DOI Target Context # Activities
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 4 6
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 2 5
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 3 5
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain testis-specific protein 5
29656650 10.1021/acs.jmedchem.7b01666 No relevant target 4
29656650 10.1021/acs.jmedchem.7b01666 Unchecked 4
29656650 10.1021/acs.jmedchem.7b01666 Protein polybromo-1 2
35348328 10.1021/acs.jmedchem.1c02168 Bromodomain-containing protein 4 2
29656650 10.1021/acs.jmedchem.7b01666 ATPase family AAA domain-containing protein 2 2
29656650 10.1021/acs.jmedchem.7b01666 Hepatocyte 2
29656650 10.1021/acs.jmedchem.7b01666 Peregrin 2
29656650 10.1021/acs.jmedchem.7b01666 Blood 1
29656650 10.1021/acs.jmedchem.7b01666 Transcription initiation factor TFIID subunit 1 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain and WD repeat-containing protein 1 1
29656650 10.1021/acs.jmedchem.7b01666 PBMC 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain adjacent to zinc finger domain protein 2A 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain adjacent to zinc finger domain protein 2B 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 1 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 7 1
29656650 10.1021/acs.jmedchem.7b01666 Bromodomain-containing protein 8 1

Data from ChEMBL 36 via Core Engine