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

CHEMBL3262019

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
Cc1cc(N)nc(CCc2cccc(C(O)Cc3cc(C)cc(N)n3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262019
Phase Preclinical
Structure Type MOL
InChI Key UYRPOLYEPACPCW-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
3.32
ALogP
5
HBA
3
HBD
98.0
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 C22H26N4O
MW 362.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.03

Activity Summary

Ki 12 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.6 7.3067 25.0 3
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.16 7.16 70.0 1
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.84 5.4267 1450.0 3
Nitric oxide synthase 3
CHEMBL4802
 Ki 5.57 5.4833 2680.0 3
Unchecked
CHEMBL612545
 Ki 5.44 5.44 3610.0 1
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.22 5.22 5990.0 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 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
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 = 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 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase 3 Ki = 3610.0 nM 5.44 Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediat... 24758147
Unchecked Ki = 3610.0 nM 5.44 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 3610.0 nM 5.44 Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO product... -
Nitric oxide synthase, inducible Ki = 5990.0 nM 5.22 Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediate... 24758147
Nitric oxide synthase, inducible Ki = 5990.0 nM 5.22 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 5990.0 nM 5.22 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