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Compound Detail

CHEMBL353972

ATIPAMEZOLE
🧪 Phase II
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🧪 Phase II
CCC1(c2c[nH]cn2)Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353972
Name ATIPAMEZOLE
Phase Phase II
Structure Type MOL
InChI Key HSWPZIDYAHLZDD-UHFFFAOYSA-N

Known Names

4-(2-ethyl-2-indanyl)imidazole. Antisedan Atipamezol Atipamezole MPV-1248
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
5
Known Names

Molecular Properties

212.3
MW (Da)
2.86
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1989

Extended Properties

Molecular Formula C14H16N2
MW 212.30
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.01

Activity Summary

Ki 8 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 9.9 9.9 0.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.92 8.7167 1.2 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.65 8.65 2.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 8.38 8.38 4.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.71 5.71 1949.8 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.7 5.7 1995.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 0.1259 nM 9.9 In vitro binding affinity against alpha-2 adrenergic receptor of rat in presence... 11262089
Alpha-2A adrenergic receptor Ki = 1.2 nM 8.92 Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor e... 27265687
Alpha-2A adrenergic receptor Ki = 1.862 nM 8.73 Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed i... 20809632
Alpha-2B adrenergic receptor Ki = 2.239 nM 8.65 Displacement of [3H]-RX821002 from human adrenergic alpha2B receptor expressed i... 20809632
Alpha-2A adrenergic receptor Ki = 3.162 nM 8.5 Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell 11262089
Alpha-2C adrenergic receptor Ki = 4.169 nM 8.38 Displacement of [3H]-RX821002 from human adrenergic Alpha-2C receptor expressed ... 20809632
Alpha-1B adrenergic receptor Ki = 1949.84 nM 5.71 Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed ... 20809632
Adrenergic receptor alpha-1 Ki = 1995.26 nM 5.7 In vitro binding affinity against alpha-1 adrenergic receptor of rat in presence... 11262089

Literature References

PubMed DOI Target Context # Activities
20809632 10.1021/jm1006269 Mus musculus 4
27265687 10.1016/j.bmc.2016.05.043 Alpha-2A adrenergic receptor 3
11262089 10.1021/jm001040g Alpha-2A adrenergic receptor 2
20809632 10.1021/jm1006269 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
11262089 10.1021/jm001040g Adrenergic receptor alpha-1 1
11262089 10.1021/jm001040g Adrenergic receptor alpha-2 1
11262089 10.1021/jm001040g Sodium-dependent serotonin transporter 1
11262089 10.1021/jm001040g Norepinephrine transporter 1
20809632 10.1021/jm1006269 Alpha-2C adrenergic receptor 1
20809632 10.1021/jm1006269 Alpha-2B adrenergic receptor 1
20809632 10.1021/jm1006269 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine