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Compound Detail

CHEMBL3819644

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Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819644
Phase Preclinical
Structure Type MOL
InChI Key ILLMLHPSAJJCTB-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
64.3
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 C17H22N4O
MW 298.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

Ki 10 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 3
CHEMBL1075230
 Ki 6.26 6.26 547.0 1
Nitric oxide synthase 1
CHEMBL3048
 Ki 6.26 6.26 547.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.06 6.06 862.0 3
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 4.94 4.94 11570.0 2
Nitric oxide synthase 3
CHEMBL4803
 Ki 4.37 4.37 42563.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 547.0 nM 6.26 Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginin... 27050842
Nitric oxide synthase 1 Ki = 547.0 nM 6.26 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 547.0 nM 6.26 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 862.0 nM 6.06 Inhibition of human recombinant nNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 1 Ki = 862.0 nM 6.06 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 Ki = 862.0 nM 6.06 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 11570.0 nM 4.94 Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli us... 27050842
Nitric oxide synthase, inducible Ki = 11570.0 nM 4.94 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 42563.0 nM 4.37 Inhibition of human recombinant eNOS expressed in Escherichia coli using L-argin... 27050842
Nitric oxide synthase 3 Ki = 42563.0 nM 4.37 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 3
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