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Compound Detail

CHEMBL3353992

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CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353992
Phase Preclinical
Structure Type MOL
InChI Key HHLPOWRWLBEWKR-PZGXJGMVSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
6.64
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N3O
MW 453.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.77

Activity Summary

IC50 10 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PBMC
CHEMBL613107
 IC50 8.5 8.5 3.2 1
Whole blood
CHEMBL2367389
 IC50 7.2 7.2 63.1 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.5 6.5 316.2 1
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.4 6.4 398.1 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.3 6.3 501.2 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.7 5.35 2000.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.1 5.1 8000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.85 4.85 14000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PBMC IC50 = 3.162 nM 8.5 Inhibition of LPS-induced IL6 production in human PBMC after 18 to 24 hrs by imm... 25249180
Whole blood IC50 = 63.1 nM 7.2 Inhibition of LPS-induced IL6 production in human whole blood after 24 hrs by im... 25249180
Bromodomain-containing protein 3 IC50 = 316.23 nM 6.5 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (... 25249180
Bromodomain-containing protein 4 IC50 = 398.11 nM 6.4 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (... 25249180
Bromodomain-containing protein 2 IC50 = 501.19 nM 6.3 Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (... 25249180
Cytochrome P450 3A4 IC50 = 2000.0 nM 5.7 Inhibition of human recombinant CYP3A4 expressed in Escherichia coli bactosomes ... 25249180
Cytochrome P450 2D6 IC50 = 8000.0 nM 5.1 Inhibition of recombinant human CYP2D6 expressed in Escherichia coli bactosomes ... 25249180
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of human recombinant CYP3A4 expressed in Escherichia coli bactosomes ... 25249180
Cytochrome P450 2C9 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C9 (unknown origin) expressed in Escherichia coli bactosomes u... 25249180
Cytochrome P450 2C19 IC50 = 20000.0 nM 4.7 Inhibition of CYP2C19 (unknown origin) expressed in Escherichia coli bactosomes ... 25249180

Literature References

PubMed DOI Target Context # Activities
25249180 10.1021/jm5010539 ADMET 4
25249180 10.1021/jm5010539 HepG2 2
25249180 10.1021/jm5010539 Hepatocyte 2
25249180 10.1021/jm5010539 Cytochrome P450 3A4 2
25249180 10.1021/jm5010539 Bromodomain-containing protein 2 1
25249180 10.1021/jm5010539 Bromodomain-containing protein 3 1
25249180 10.1021/jm5010539 Bromodomain-containing protein 4 1
25249180 10.1021/jm5010539 PBMC 1
25249180 10.1021/jm5010539 Whole blood 1
25249180 10.1021/jm5010539 Cytochrome P450 1A2 1
25249180 10.1021/jm5010539 Cytochrome P450 2C9 1
25249180 10.1021/jm5010539 Cytochrome P450 2C19 1
25249180 10.1021/jm5010539 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine