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Compound Detail

CHEMBL273485

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CC(Oc1ccccc1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273485
Phase Preclinical
Structure Type MOL
InChI Key MDFFTELFADBPIZ-UHFFFAOYSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
1.46
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N2O
MW 190.25
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.29

Activity Summary

Ki 15 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.57 7.57 26.9 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.01 7.01 97.7 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.78 6.78 166.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.58 6.58 263.0 2
Nischarin
CHEMBL3923
 Ki 6.51 6.055 309.0 2
Nischarin
CHEMBL5221
 Ki 6.51 6.51 309.0 2
Monoamine oxidase
CHEMBL2095205
 Ki 5.57 5.57 2691.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 26.92 nM 7.57 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A recept... 18578476
Alpha-2A adrenergic receptor Ki = 26.92 nM 7.57 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Adrenergic receptor alpha-2 Ki = 97.72 nM 7.01 Displacement of [3H]clonidine from rat cortex membrane Alpha-2 adrenergic recept... 12747788
Adrenergic receptor alpha-2 Ki = 97.72 nM 7.01 Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortex mem... 11754577
Adrenergic receptor alpha-2 Ki = 97.72 nM 7.01 Displacement of [3H]-clonidine from alpha2 adrenoreceptor in rat cortex membrane... 26005521
Alpha-2B adrenergic receptor Ki = 165.96 nM 6.78 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2B recept... 18578476
Alpha-2B adrenergic receptor Ki = 165.96 nM 6.78 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410
Alpha-2C adrenergic receptor Ki = 263.03 nM 6.58 Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C recep... 18578476
Alpha-2C adrenergic receptor Ki = 263.03 nM 6.58 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Nischarin Ki = 309.03 nM 6.51 Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 in rat pheoc... 12747788
Nischarin Ki = 309.03 nM 6.51 Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 c... 26005521
Nischarin Ki = 309.03 nM 6.51 Displacement of [125I]PIC from Imidazoline-1 receptor in rat PC12 cell membrane ... 27265687
Nischarin Ki = 2511.89 nM 5.6 Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relat... 10737743
Monoamine oxidase Ki = 2691.53 nM 5.57 Displacement of [3H]idazoxan from imidazoline receptor I-2 of rabbit kidney memb... 12747788
Monoamine oxidase Ki = 2691.53 nM 5.57 Displacement of [3H]idazoxan from imidazoline receptor I-2 binding sites in rabb... 11754577

Literature References

PubMed DOI Target Context # Activities
12747788 10.1021/jm021113r Unchecked 4
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 2
11754577 10.1021/jm0110082 Adrenergic receptor alpha-2 2
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 2
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2A adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2B adrenergic receptor 2
18578476 10.1021/jm800250z Alpha-2C adrenergic receptor 2
27265687 10.1016/j.bmc.2016.05.043 Nischarin 1
10737743 10.1021/jm991124t Nischarin 1
26005521 10.1021/acsmedchemlett.5b00115 Nischarin 1
26005521 10.1021/acsmedchemlett.5b00115 Adrenergic receptor alpha-2 1
11754577 10.1021/jm0110082 Unchecked 1
11754577 10.1021/jm0110082 Adrenergic receptor alpha-1 1
11754577 10.1021/jm0110082 Monoamine oxidase 1
12747788 10.1021/jm021113r Adrenergic receptor alpha-2 1
12747788 10.1021/jm021113r Monoamine oxidase 1
12747788 10.1021/jm021113r Nischarin 1

Data from ChEMBL 36 via Core Engine