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Compound Detail

CHEMBL3818545

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Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818545
Phase Preclinical
Structure Type MOL
InChI Key QJETXLUKROHQMG-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
1.90
ALogP
5
HBA
1
HBD
58.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N5
MW 311.43
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.95

Activity Summary

Ki 10 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 3
CHEMBL1075230
 Ki 7.37 7.37 43.0 1
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.37 7.37 43.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.08 7.08 84.0 3
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 4.85 4.85 14214.0 2
Nitric oxide synthase 3
CHEMBL4803
 Ki 4.14 4.14 73006.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 43.0 nM 7.37 Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... 27050842
Nitric oxide synthase 1 Ki = 43.0 nM 7.37 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 43.0 nM 7.37 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 84.0 nM 7.08 Inhibition of human recombinant nNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 1 Ki = 84.0 nM 7.08 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 84.0 nM 7.08 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 14214.0 nM 4.85 Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli us... 27050842
Nitric oxide synthase, inducible Ki = 14214.0 nM 4.85 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 73006.0 nM 4.14 Inhibition of human recombinant eNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 3 Ki = 73006.0 nM 4.14 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -

Literature References

PubMed DOI Target Context # Activities
27050842 10.1021/acs.jmedchem.6b00273 Unchecked 4
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase 3 2
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase 1 2
27050842 10.1021/acs.jmedchem.6b00273 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine