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Compound Detail

CHEMBL3262017

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Cc1cc(N)nc(CCc2cccc([C@@H](N)Cc3cc(C)cc(N)n3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262017
Phase Preclinical
Structure Type MOL
InChI Key HPGDXHOKQNTRIC-FQEVSTJZSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.29
ALogP
5
HBA
3
HBD
103.8
PSA (Ų)
0.62
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 C22H27N5
MW 361.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.11

Activity Summary

Ki 9 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 6.84 6.84 144.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.84 6.84 144.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 4.75 4.75 17670.0 2
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 4.75 4.75 17670.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.15 4.15 70900.0 2
Unchecked
CHEMBL612545
 Ki 4.15 4.15 70900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 144.0 nM 6.84 Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated ... 24758147
Nitric oxide synthase 1 Ki = 144.0 nM 6.84 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 1 Ki = 144.0 nM 6.84 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 17670.0 nM 4.75 Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediate... 24758147
Nitric oxide synthase, inducible Ki = 17670.0 nM 4.75 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 17670.0 nM 4.75 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 70900.0 nM 4.15 Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediat... 24758147
Unchecked Ki = 70900.0 nM 4.15 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 70900.0 nM 4.15 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