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Compound Detail

CHEMBL3347502

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CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347502
Phase Preclinical
Structure Type MOL
InChI Key NVFMZIRQCMFQLH-DZKIICNBSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
5.02
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24BrN
MW 322.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.72

Activity Summary

IC50 8 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NADPH oxidase 5
CHEMBL1926497
 IC50 4.75 4.75 18000.0 2
Cytochrome b-245 heavy chain
CHEMBL1287627
 IC50 4.51 4.31 31000.0 4
NADPH oxidase 1
CHEMBL1287628
 IC50 4.5 4.5 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NADPH oxidase 5 IC50 = 18000.0 nM 4.75 Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibi... 24466406
NADPH oxidase 5 IC50 = 18000.0 nM 4.75 Inhibition of Nox5 expressed in HEK cells assessed as inhibition of PMA/ionomyci... -
Cytochrome b-245 heavy chain IC50 = 31000.0 nM 4.51 Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inh... 24466406
Cytochrome b-245 heavy chain IC50 = 31000.0 nM 4.51 Inhibition of human Nox2 expressed in COS7 cells co-transfected with human p22-p... -
NADPH oxidase 1 IC50 = 32000.0 nM 4.5 Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inh... 24466406
NADPH oxidase 1 IC50 = 32000.0 nM 4.5 Inhibition of human Nox1 expressed in COS7 cells co-transfected with human NOXO1... -
Cytochrome b-245 heavy chain IC50 = 78000.0 nM 4.11 Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inh... 24466406
Cytochrome b-245 heavy chain IC50 = 78000.0 nM 4.11 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 2
24466406 10.1039/c3md00061c ADMET 1
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