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Compound Detail

CHEMBL3262025

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Cc1cc(N)nc(CCc2cncc([C@@H](CN)Cc3cc(C)cc(N)n3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262025
Phase Preclinical
Structure Type MOL
InChI Key HKLFDCGBVFYQPQ-QGZVFWFLSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
2.72
ALogP
6
HBA
3
HBD
116.7
PSA (Ų)
0.58
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 C22H28N6
MW 376.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

Ki 9 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.16 7.16 70.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.16 7.16 70.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.36 5.36 4386.0 2
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.36 5.36 4386.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.71 4.71 19417.0 2
Unchecked
CHEMBL612545
 Ki 4.71 4.71 19417.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 70.0 nM 7.16 Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated ... 24758147
Nitric oxide synthase 1 Ki = 70.0 nM 7.16 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 1 Ki = 70.0 nM 7.16 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 4386.0 nM 5.36 Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediate... 24758147
Nitric oxide synthase, inducible Ki = 4386.0 nM 5.36 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 4386.0 nM 5.36 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 19417.0 nM 4.71 Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediat... 24758147
Unchecked Ki = 19417.0 nM 4.71 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 19417.0 nM 4.71 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -

Literature References

PubMed DOI Target Context # Activities
24758147 10.1021/jm5004182 Unchecked 2
24758147 10.1021/jm5004182 Nitric oxide synthase 1 1
24758147 10.1021/jm5004182 Nitric oxide synthase, inducible 1
24758147 10.1021/jm5004182 Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine