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Compound Detail

CHEMBL3347550

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C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347550
Phase Preclinical
Structure Type MOL
InChI Key OPJZVCVVRSRNPP-ZJOUEHCJSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
6.84
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32BrN
MW 390.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.41

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome b-245 heavy chain
CHEMBL1287627
 IC50 7.52 5.9043 30.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome b-245 heavy chain IC50 = 30.0 nM 7.52 Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inh... 24466406
Cytochrome b-245 heavy chain IC50 = 30.0 nM 7.52 Inhibition of Nox2 (unknown origin) -
Cytochrome b-245 heavy chain IC50 = 32.4 nM 7.49 Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-p... -
Cytochrome b-245 heavy chain IC50 = 20000.0 nM 4.7 Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inh... 24466406
Cytochrome b-245 heavy chain IC50 = 20000.0 nM 4.7 Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inh... 24466406
Cytochrome b-245 heavy chain IC50 = 20000.0 nM 4.7 Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-p... -
Cytochrome b-245 heavy chain IC50 = 20000.0 nM 4.7 Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-p... -

Literature References

PubMed DOI Target Context # Activities
24466406 10.1039/c3md00061c Cytochrome b-245 heavy chain 3
24466406 10.1039/c3md00061c Xanthine dehydrogenase/oxidase 1
24466406 10.1039/c3md00061c NADPH oxidase 5 1
24466406 10.1039/c3md00061c NADPH oxidase 4 1
24466406 10.1039/c3md00061c NADPH oxidase 1 1

Data from ChEMBL 36 via Core Engine