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Compound Detail

CHEMBL1615288

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Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1615288
Phase Preclinical
Structure Type MOL
InChI Key KZHFSPGMRFCRCE-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
3.22
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5
MW 347.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.25

Activity Summary

Ki 9 meas. best 7.6
IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.6 7.6 25.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.6 7.6 25.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.84 5.84 1450.0 2
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.84 5.84 1450.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 5.57 5.57 2680.0 2
Unchecked
CHEMBL612545
 Ki 5.57 5.57 2680.0 1
Nitric oxide synthase 1
CHEMBL3568
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 25.0 nM 7.6 Inhibition of rat recombinant nNOS expressed in Escherichia coli by UV-vis spect... 21410186
Nitric oxide synthase 1 Ki = 25.0 nM 7.6 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 1 Ki = 25.0 nM 7.6 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 1450.0 nM 5.84 Inhibition of mouse macrophage recombinant iNOS expressed in Escherichia coli by... 21410186
Nitric oxide synthase, inducible Ki = 1450.0 nM 5.84 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 1450.0 nM 5.84 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 2680.0 nM 5.57 Inhibition of bovine recombinant eNOS expressed in Escherichia coli by UV-vis sp... 21410186
Unchecked Ki = 2680.0 nM 5.57 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 2680.0 nM 5.57 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 1 IC50 = 5000.0 nM 5.3 Inhibition of nNOS expressed in human 293T cells assessed as nitrite formation a... 21410186

Literature References

PubMed DOI Target Context # Activities
21410186 10.1021/jm101071n Unchecked 2
21410186 10.1021/jm101071n Nitric oxide synthase 1 2
21410186 10.1021/jm101071n Nitric oxide synthase, inducible 1
21410186 10.1021/jm101071n Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine