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Compound Detail

CHEMBL59925

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Cc1cc(C)nc(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59925
Phase Preclinical
Structure Type MOL
InChI Key BRBUBVKGJRPRRD-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

122.2
MW (Da)
1.28
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H10N2
MW 122.17
Aromatic Rings 1
Heavy Atoms 9
NP-Likeness -0.53

Activity Summary

IC50 10 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 7.35 7.09 45.0 3
Nitric oxide synthase 3
CHEMBL4803
 IC50 7.35 7.1567 44.7 3
Nitric oxide synthase 1
CHEMBL3568
 IC50 7.01 7.005 98.0 2
Nitric oxide synthase 1
CHEMBL3048
 IC50 7.0 7.0 100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 45.0 nM 7.35 In vitro inhibition of human Inducible nitric oxide synthase. 15163211
Nitric oxide synthase 3 IC50 = 45.0 nM 7.35 Inhibitory activity against endothelial nitric oxide synthase (eNOS) 10987430
Nitric oxide synthase 3 IC50 = 44.67 nM 7.35 Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... 21684157
Nitric oxide synthase 1 IC50 = 98.0 nM 7.01 In vitro inhibition of human neuronal nitric oxide synthase. 15163211
Nitric oxide synthase 1 IC50 = 100.0 nM 7.0 Inhibition of wild type rat nNOS by hemoglobin capture assay 19537690
Nitric oxide synthase 1 IC50 = 100.0 nM 7.0 Inhibition of human nNOS by hemoglobin capture assay 19537690
Nitric oxide synthase 1 IC50 = 100.0 nM 7.0 Inhibition of rat nNOS L337H mutant by hemoglobin capture assay 19537690
Nitric oxide synthase, inducible IC50 = 110.0 nM 6.96 Inhibitory activity against inducible nitric oxide synthase (iNOS) 10987430
Nitric oxide synthase, inducible IC50 = 109.65 nM 6.96 Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... 21684157
Nitric oxide synthase 3 IC50 = 170.0 nM 6.77 In vitro inhibition of human endothelial nitric oxide synthase. 15163211

Literature References

PubMed DOI Target Context # Activities
19537690 10.1021/jm900380j Nitric oxide synthase 1 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL3301361 No relevant target 2
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide sythases; iNOS & nNOS 2
19537690 10.1021/jm900380j Unchecked 2
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase, inducible 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28129991 10.1016/j.bmc.2017.01.012 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28129991 10.1016/j.bmc.2017.01.012 PI3-kinase p110-alpha/p85-alpha 1
21684157 10.1016/j.bmcl.2011.05.073 Nitric oxide synthase 1 1
21684157 10.1016/j.bmcl.2011.05.073 Nitric oxide synthase 3 1
21684157 10.1016/j.bmcl.2011.05.073 Nitric oxide synthase, inducible 1
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase 1 1
15163211 10.1021/jm031035n Nitric oxide synthase, inducible 1
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase 3 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase 1 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase 3 1
10987430 10.1016/s0960-894x(00)00389-9 Nitric oxide synthase, inducible 1
15163211 10.1021/jm031035n Nitric oxide synthase 1 1
15163211 10.1021/jm031035n Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine