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Compound Detail

CHEMBL446971

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Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446971
Phase Preclinical
Structure Type MOL
InChI Key NESZTSPBRDBHCW-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
2.09
ALogP
5
HBA
3
HBD
72.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29FN4O
MW 372.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.53

Activity Summary

IC50 7 meas. best 7.0
Ki 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.82 7.82 15.0 1
Nitric oxide synthase 1
CHEMBL3048
 IC50 7.0 6.7625 100.0 4
Nitric oxide synthase 1
CHEMBL3568
 IC50 6.22 5.81 600.0 3
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.02 5.02 9500.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 15.0 nM 7.82 Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as for... 19963381
Nitric oxide synthase 1 IC50 = 100.0 nM 7.0 Inhibition of wild type rat nNOS by hemoglobin capture assay 19537690
Nitric oxide synthase 1 IC50 = 100.0 nM 7.0 Inhibition of wild type rat nNOS by radioactivity assay 19537690
Nitric oxide synthase 1 IC50 = 130.0 nM 6.89 Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as for... 19963381
Nitric oxide synthase 1 IC50 = 600.0 nM 6.22 Inhibition of human nNOS by hemoglobin capture assay 19537690
Nitric oxide synthase 1 IC50 = 700.0 nM 6.16 Inhibition of rat nNOS L337H mutant by hemoglobin capture assay 19537690
Nitric oxide synthase 1 IC50 = 700.0 nM 6.16 Inhibition of human nNOS by radioactivity assay 19537690
Nitric oxide synthase 1 IC50 = 9000.0 nM 5.05 Inhibition of nNOS in HEK293T cells assessed as nitrite formation 19963381
Nitric oxide synthase, inducible Ki = 9500.0 nM 5.02 Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as f... 19963381
Nitric oxide synthase 3 Ki = 31000.0 nM 4.51 Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as ... 19963381

Literature References

PubMed DOI Target Context # Activities
19537690 10.1021/jm900380j Nitric oxide synthase 1 8
19963381 10.1016/j.bmcl.2009.11.086 Nitric oxide synthase 1 3
19537690 10.1021/jm900380j Unchecked 2
19963381 10.1016/j.bmcl.2009.11.086 Unchecked 2
19963381 10.1016/j.bmcl.2009.11.086 Nitric oxide synthase 3 1
19963381 10.1016/j.bmcl.2009.11.086 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine