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Compound Detail

CHEMBL3586663

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CNCCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586663
Phase Preclinical
Structure Type MOL
InChI Key ZVNKMLXKHZSKMN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.55
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25FN4
MW 316.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.97

Activity Summary

Ki 8 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.47 7.47 34.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.98 6.98 105.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.25 5.25 5559.0 1
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.25 5.25 5559.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.52 4.52 30238.0 1
Unchecked
CHEMBL612545
 Ki 4.52 4.52 30238.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 34.0 nM 7.47 Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobi... 26120733
Nitric oxide synthase 1 Ki = 34.0 nM 7.47 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 1 Ki = 105.0 nM 6.98 Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglo... 26120733
Nitric oxide synthase 1 Ki = 105.0 nM 6.98 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 5559.0 nM 5.25 Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglo... 26120733
Nitric oxide synthase, inducible Ki = 5559.0 nM 5.25 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 30238.0 nM 4.52 Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemogl... 26120733
Unchecked Ki = 30238.0 nM 4.52 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -

Literature References

PubMed DOI Target Context # Activities
26120733 10.1021/acs.jmedchem.5b00573 Nitric oxide synthase 1 2
26120733 10.1021/acs.jmedchem.5b00573 Unchecked 2
26120733 10.1021/acs.jmedchem.5b00573 Nitric oxide synthase, inducible 1
26120733 10.1021/acs.jmedchem.5b00573 Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine