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Compound Detail

CHEMBL2017286

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COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccn3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017286
Phase Preclinical
Structure Type MOL
InChI Key BZNFHPBYRCLAHN-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.60
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O3
MW 401.43
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

IC50 10 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.8 6.3667 158.5 3
PBMC
CHEMBL613107
 IC50 6.5 6.5 316.2 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.3 6.3 501.2 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 5.8 5.8 1584.9 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.01 5.01 9800.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.89 4.89 12900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 158.49 nM 6.8 Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina... 34387088
PBMC IC50 = 316.23 nM 6.5 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 22437115
Bromodomain-containing protein 3 IC50 = 501.19 nM 6.3 Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after... 22437115
Bromodomain-containing protein 4 IC50 = 501.19 nM 6.3 Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secre... 34387088
Bromodomain-containing protein 4 IC50 = 1000.0 nM 6.0 Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after... 22437115
Bromodomain-containing protein 2 IC50 = 1584.89 nM 5.8 Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding... 22437115
Cytochrome P450 2C9 IC50 = 9800.0 nM 5.01 Inhibition of CYP2C9 22386529
Cytochrome P450 2C9 IC50 = 9800.0 nM 5.01 Inhibition of CYP2C9 22437115
Cytochrome P450 3A4 IC50 = 12900.0 nM 4.89 Inhibition of CYP3A4 22386529
Cytochrome P450 3A4 IC50 = 12900.0 nM 4.89 Inhibition of CYP3A4 using diethoxyfluoresin as substrate 22437115

Literature References

PubMed DOI Target Context # Activities
22437115 10.1016/j.bmcl.2012.02.041 Blood 5
22386529 10.1016/j.bmcl.2012.01.125 PBMC 2
22437115 10.1016/j.bmcl.2012.02.041 PBMC 2
34387088 10.1021/acs.jmedchem.1c00855 Bromodomain-containing protein 4 2
22386529 10.1016/j.bmcl.2012.01.125 HepG2 1
22386529 10.1016/j.bmcl.2012.01.125 Cytochrome P450 2C9 1
22386529 10.1016/j.bmcl.2012.01.125 Cytochrome P450 3A4 1
22386529 10.1016/j.bmcl.2012.01.125 THP-1 1
22437115 10.1016/j.bmcl.2012.02.041 Unchecked 1
22437115 10.1016/j.bmcl.2012.02.041 Bromodomain-containing protein 4 1
22437115 10.1016/j.bmcl.2012.02.041 Bromodomain-containing protein 3 1
22437115 10.1016/j.bmcl.2012.02.041 Bromodomain-containing protein 2 1
22437115 10.1016/j.bmcl.2012.02.041 Cytochrome P450 3A4 1
22437115 10.1016/j.bmcl.2012.02.041 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine