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Compound Detail

CHEMBL61236

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Nc1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61236
Phase Preclinical
Structure Type MOL
InChI Key GCMNJUJAKQGROZ-UHFFFAOYSA-N
5
Targets
13
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

144.2
MW (Da)
1.82
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H8N2
MW 144.18
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -0.24

Activity Summary

Kd 5 meas. best 3.31
IC50 3 meas. best 5.77
Ki 3 meas. best 4.54
EC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 Ki 4.54 4.54 28600.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 4.1 4.1 79000.0 1
Neutrophil cytosol factor 1
CHEMBL1613743
 Ki 3.37 3.37 428000.0 1
Neutrophil cytosol factor 1
CHEMBL1613743
 Kd 3.31 3.31 488000.0 1
Beta-secretase 1
CHEMBL4822
 IC50 3.1 2.9 800000.0 2
Beta-secretase 1
CHEMBL4822
 Kd 3.05 3.05 900000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 1700.0 nM 5.77 Inhibitory activity against inducible nitric oxide synthase (iNOS) 10987430
Unchecked Ki = 28600.0 nM 4.54 Displacement of [3H]5-HT from 5-hydroxytryptamine 1 receptor of rat cortical mem... 3783595
Serotonin 2 (5-HT2) receptor Ki = 79000.0 nM 4.1 Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor of rat cortic... 3783595
Neutrophil cytosol factor 1 Ki = 428000.0 nM 3.37 Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... 31922756
Neutrophil cytosol factor 1 Kd = 488000.0 nM 3.31 Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B doma... 31922756
Beta-secretase 1 IC50 = 800000.0 nM 3.1 Inhibition of BACE1 using 19F-labeled EVNLDAEF(CF3) as substrate after 20 mins b... 21707077
Beta-secretase 1 Kd = 900000.0 nM 3.05 Binding affinity to BACE1 after 90 seconds by surface plasmon resonance assay 21707077
Beta-secretase 1 Kd = 900000.0 nM 3.05 Binding affinity to BACE1 by surface plasmon resonance method 22165820
Beta-secretase 1 IC50 = 2000000.0 nM 2.7 Inhibition of BACE1 17315857

Literature References

PubMed DOI Target Context # Activities
31922756 10.1021/acs.jmedchem.9b01492 Neutrophil cytosol factor 1 16
21401193 10.1021/np50059a027 Nippostrongylus brasiliensis 3
19445516 10.1021/jm9000659 Nucleic Acid 2
21707077 10.1021/jm200544q Beta-secretase 1 2
- 10.6019/CHEMBL3301361 No relevant target 2
15481978 10.1021/jm049533z Tyrosine-protein kinase TEC 2
10649984 10.1021/jm990437l Plasmodium falciparum 1
17315856 10.1021/jm0611962 Beta-secretase 1 1
17315857 10.1021/jm061197u Beta-secretase 1 1
15481978 10.1021/jm049533z Tyrosine-protein kinase HCK 1
15481978 10.1021/jm049533z SH2/SH3 adapter protein NCK1 1
15481978 10.1021/jm049533z No relevant target 1
37857466 10.1021/acs.jmedchem.3c01548 Neutrophil cytosol factor 1 1
10649984 10.1021/jm990437l Ferriprotoporphyrin IX 1
2502633 10.1021/jm00128a041 ADMET 1
3783595 10.1021/jm00161a038 Serotonin 2 (5-HT2) receptor 1
3783595 10.1021/jm00161a038 Unchecked 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide sythases; iNOS & nNOS 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase (inducible and endothelial) 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase 1 1

Data from ChEMBL 36 via Core Engine