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Compound Detail

CHEMBL2017273

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COc1cc2c(Nc3ccccc3F)c(C(N)=O)cnc2cc1-c1c(C)noc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017273
Phase Preclinical
Structure Type MOL
InChI Key ULNHSRPVGJEURD-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.50
ALogP
6
HBA
2
HBD
103.3
PSA (Ų)
0.51
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 C22H19FN4O3
MW 406.42
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.5 6.5 316.2 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 6.3 6.3 501.2 1
PBMC
CHEMBL613107
 IC50 6.3 6.3 501.2 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.22 6.22 600.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 6.2 6.2 631.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.33 5.33 4700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 IC50 = 316.23 nM 6.5 Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after... 22437115
PBMC IC50 = 501.19 nM 6.3 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced IL... 22437115
Bromodomain-containing protein 2 IC50 = 501.19 nM 6.3 Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding... 22437115
Cytochrome P450 2C9 IC50 = 600.0 nM 6.22 Inhibition of CYP2C9 22386529
Cytochrome P450 2C9 IC50 = 600.0 nM 6.22 Inhibition of CYP2C9 22437115
Bromodomain-containing protein 4 IC50 = 630.96 nM 6.2 Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after... 22437115
Cytochrome P450 3A4 IC50 = 4700.0 nM 5.33 Inhibition of CYP3A4 22386529
Cytochrome P450 3A4 IC50 = 4700.0 nM 5.33 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
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 No relevant target 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