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Compound Detail

CHEMBL3736583

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CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3736583
Phase Preclinical
Structure Type MOL
InChI Key TTZAIJYOUAIUID-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.50
ALogP
4
HBA
1
HBD
51.4
PSA (Ų)
0.75
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 C20H23N3O
MW 321.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.58

Activity Summary

Ki 8 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 6.85 6.76 142.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.67 6.25 216.0 3
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 4.76 4.42 17300.0 2
Nitric oxide synthase 1
CHEMBL4719
 Ki 4.48 4.48 33200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 142.0 nM 6.85 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase 1 Ki = 216.0 nM 6.67 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase 1 Ki = 216.0 nM 6.67 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase 1 Ki = 911.0 nM 6.04 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase 1 Ki = 911.0 nM 6.04 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase, inducible Ki = 17300.0 nM 4.76 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase 1 Ki = 33200.0 nM 4.48 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -
Nitric oxide synthase, inducible Ki = 84200.0 nM 4.08 Enzyme Assay: Rat and human nNOS, murine macrophage iNOS, and human eNOS were re... -

Data from ChEMBL 36 via Core Engine