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Compound Detail

CHEMBL227937

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N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227937
Phase Preclinical
Structure Type MOL
InChI Key RMSWBHUVFNFNIZ-ZETCQYMHSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
-2.05
ALogP
6
HBA
6
HBD
155.1
PSA (Ų)
0.09
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H21N7O2
MW 247.30
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.27

Activity Summary

Ki 16 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 Ki 9.82 9.82 0.1 1
Nitric oxide synthase 3
CHEMBL4803
 Ki 7.1 7.1 80.0 1
Nitric oxide synthase 1
CHEMBL3048
 Ki 6.92 6.92 120.0 3
Unchecked
CHEMBL612545
 Ki 6.77 5.93 170.0 4
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 4.75 4.5233 18000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 0.15 nM 9.82 Inhibition of nNOS 19296678
Nitric oxide synthase 3 Ki = 80.0 nM 7.1 Inhibition of eNOS 19296678
Nitric oxide synthase 1 Ki = 120.0 nM 6.92 Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS) 12699384
Nitric oxide synthase 1 Ki = 120.0 nM 6.92 Inhibitory activity against recombinant rat nNOS. 11472219
Nitric oxide synthase 1 Ki = 120.0 nM 6.92 Inhibition of rat nNOS 23458846
Unchecked Ki = 170.0 nM 6.77 Inhibition of bovine recombinant neuronal NOS by hemoglobin capture assay 17425297
Unchecked Ki = 290.0 nM 6.54 Inhibitory activity against neuronal nitric oxide synthase 14667223
Unchecked Ki = 533.0 nM 6.27 Ratio of Ki for eNOS to Ki for nNOS 19296678
Nitric oxide synthase, inducible Ki = 18000.0 nM 4.75 Inhibition of mouse recombinant inducible NOS by hemoglobin capture assay 17425297
Nitric oxide synthase, inducible Ki = 39000.0 nM 4.41 Inhibitory activity against Inducible nitric oxide synthase (iNOS) 12699384
Nitric oxide synthase, inducible Ki = 39000.0 nM 4.41 Inhibitory activity against recombinant murine iNOS. 11472219
Unchecked Ki = 73000.0 nM 4.14 Inhibitory activity against Inducible nitric oxide synthase 14667223

Literature References

PubMed DOI Target Context # Activities
14667223 10.1021/jm030301u Unchecked 4
17425297 10.1021/jm061305c Unchecked 3
23458846 10.1021/jm3015926 Unchecked 2
12699384 10.1021/jm0202932 Unchecked 2
23458846 10.1021/jm3015926 Nitric oxide synthase 1 1
12699384 10.1021/jm0202932 Nitric oxide synthase 1 1
19296678 10.1021/jm900007a Unchecked 1
19296678 10.1021/jm900007a Nitric oxide synthase 3 1
19296678 10.1021/jm900007a Nitric oxide synthase 1 1
17425297 10.1021/jm061305c Nitric oxide synthase 3 1
17425297 10.1021/jm061305c Nitric oxide synthase, inducible 1
14667223 10.1021/jm030301u Nitric oxide sythases; iNOS & nNOS 1
11472219 10.1021/jm0101491 Nitric oxide sythases; iNOS & nNOS 1
11472219 10.1021/jm0101491 Nitric-oxide synthase (endothelial and brain) 1
11472219 10.1021/jm0101491 Nitric oxide synthase 3 1
11472219 10.1021/jm0101491 Nitric oxide synthase, inducible 1
11472219 10.1021/jm0101491 Nitric oxide synthase 1 1
12699384 10.1021/jm0202932 Nitric oxide synthase 3 1
12699384 10.1021/jm0202932 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine