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Compound Detail

CHEMBL5410142

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Nc1ccc2cc(OCCOCCn3cc(COc4ccc5nc(N)ccc5c4)nn3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410142
Phase Preclinical
Structure Type MOL
InChI Key KSINOUZCQBUXCJ-UHFFFAOYSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
3.21
ALogP
10
HBA
2
HBD
136.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N7O3
MW 471.52
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.09

Activity Summary

Ki 5 meas. best 6.62
IC50 4 meas. best 5.4
Kd 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil cytosol factor 1
CHEMBL1613743
 Ki 6.62 6.44 240.0 5
Neutrophil cytosol factor 1
CHEMBL1613743
 Kd 6.28 6.19 530.0 3
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
Cytochrome b-245 heavy chain
CHEMBL1287627
 IC50 5.24 5.08 5700.0 2
NADPH oxidase 5
CHEMBL1926497
 IC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil cytosol factor 1 Ki = 240.0 nM 6.62 Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Ki = 240.0 nM 6.62 Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Ki = 420.0 nM 6.38 Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Ki = 440.0 nM 6.36 Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Kd = 530.0 nM 6.28 Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in ... 37857466
Neutrophil cytosol factor 1 Ki = 600.0 nM 6.22 Inhibition of Cy5-labeled p22phox (149 to 168 residues) probe binding to His-tag... 37857466
Neutrophil cytosol factor 1 Kd = 630.0 nM 6.2 Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in ... 37857466
Neutrophil cytosol factor 1 Kd = 810.0 nM 6.09 Binding affinity to His-tagged human p47phox (151 to 386 residues) expressed in ... 37857466
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of NOX-2 dependent superoxide generation in PMA-stimulated African gr... 37857466
Cytochrome b-245 heavy chain IC50 = 5700.0 nM 5.24 Inhibition of NOX-2 dependent superoxide generation in PMA-differentiated human ... 37857466
Cytochrome b-245 heavy chain IC50 = 12000.0 nM 4.92 Inhibition of NOX2 (unknown origin) transfected in COS cells assessed as reducti... 37857466
NADPH oxidase 5 IC50 = 94000.0 nM 4.03 Inhibition of NOX5 (unknown origin) transfected in HEK cells assessed as reducti... 37857466

Literature References

PubMed DOI Target Context # Activities
37857466 10.1021/acs.jmedchem.3c01548 Neutrophil cytosol factor 1 14
37857466 10.1021/acs.jmedchem.3c01548 HL-60 8
37857466 10.1021/acs.jmedchem.3c01548 Unchecked 5
37857466 10.1021/acs.jmedchem.3c01548 No relevant target 3
37857466 10.1021/acs.jmedchem.3c01548 Cytochrome b-245 heavy chain 2
37857466 10.1021/acs.jmedchem.3c01548 NADPH oxidase 5 1

Data from ChEMBL 36 via Core Engine