Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1202106

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NCCC[C@H](NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])C(N)=O.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202106
Phase Preclinical
Structure Type MOL
InChI Key PBIHHFZRICJQBU-WSZWBAFRSA-N
Parent Compound CHEMBL417900
Active Moiety CHEMBL417900
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
-3.10
ALogP
7
HBA
6
HBD
217.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H25F3N8O6
MW 446.39
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.44

Activity Summary

Ki 13 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 6.48 6.415 330.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.48 6.48 330.0 2
Unchecked
CHEMBL612545
 Ki 6.35 6.35 450.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 4.01 4.01 97000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 330.0 nM 6.48 Binding affinity against bovine brain nNOS (neuronal). 10956202
Nitric oxide synthase 1 Ki = 330.0 nM 6.48 Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neur... 10447959
Nitric oxide synthase 1 Ki = 330.0 nM 6.48 Inhibitory activity against recombinant rat nNOS. 11472219
Nitric oxide synthase 1 Ki = 450.0 nM 6.35 Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS) 12699384
Unchecked Ki = 450.0 nM 6.35 Inhibitory activity against neuronal nitric oxide synthase 14667223
Nitric oxide synthase, inducible Ki = 97000.0 nM 4.01 Binding affinity against recombinant murine Inducible nitric oxide synthase. 10956202
Nitric oxide synthase, inducible Ki = 97000.0 nM 4.01 Nitric Oxide Synthase Inhibitory activity tested against recombinant murine Indu... 10447959
Nitric oxide synthase, inducible Ki = 97000.0 nM 4.01 Inhibitory activity against recombinant murine iNOS. 11472219

Literature References

PubMed DOI Target Context # Activities
14667223 10.1021/jm030301u Unchecked 4
12699384 10.1021/jm0202932 Unchecked 2
10447959 10.1021/jm990111c Unchecked 2
14667223 10.1021/jm030301u Nitric oxide sythases; iNOS & nNOS 1
12699384 10.1021/jm0202932 Nitric oxide synthase 1 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
10447959 10.1021/jm990111c Nitric oxide synthase 3 1
10447959 10.1021/jm990111c Nitric oxide synthase, inducible 1
10447959 10.1021/jm990111c Nitric oxide synthase 1 1
10956202 10.1021/jm000127z Nitric oxide sythases; iNOS & nNOS 1
10956202 10.1021/jm000127z Unchecked 1
10956202 10.1021/jm000127z Nitric oxide synthase 3 1
10956202 10.1021/jm000127z Nitric oxide synthase, inducible 1
10956202 10.1021/jm000127z Nitric oxide synthase 1 1

Data from ChEMBL 36 via Core Engine