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Compound Detail

CHEMBL1956192

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CC(Oc1ccccc1Br)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956192
Phase Preclinical
Structure Type MOL
InChI Key NFGYJBCMYUYKCI-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

269.1
MW (Da)
2.22
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.91
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 C11H13BrN2O
MW 269.14
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.38

Activity Summary

Ki 7 meas. best 7.64
EC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.0 8.0 10.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.64 7.64 22.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.83 6.83 147.9 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.55 6.55 281.8 2
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.5 6.5 316.2 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.45 6.45 354.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor EC50 = 10.0 nM 8.0 Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed ... 22341244
Alpha-2C adrenergic receptor EC50 = 10.0 nM 8.0 Agonist activity at human alpha2C AR 24900763
Alpha-2A adrenergic receptor Ki = 22.91 nM 7.64 Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2A expressed in C... 22341244
Alpha-2A adrenergic receptor Ki = 22.91 nM 7.64 Binding affinity at human alpha2A AR 24900763
5-hydroxytryptamine receptor 1A Ki = 147.91 nM 6.83 Binding affinity at human 5HT1A receptor 24900763
Alpha-2C adrenergic receptor Ki = 281.84 nM 6.55 Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2C expressed in C... 22341244
Alpha-2C adrenergic receptor Ki = 281.84 nM 6.55 Binding affinity at human alpha2C AR 24900763
Alpha-2B adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed ... 22341244
Alpha-2B adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human alpha2B AR 24900763
Alpha-2B adrenergic receptor Ki = 354.81 nM 6.45 Displacement of [3H]RS-79948-197 from human adrenoceptor aplha 2B expressed in C... 22341244
Alpha-2B adrenergic receptor Ki = 354.81 nM 6.45 Binding affinity at human alpha2B AR 24900763

Literature References

PubMed DOI Target Context # Activities
22341244 10.1016/j.bmc.2012.01.035 Alpha-2B adrenergic receptor 3
22341244 10.1016/j.bmc.2012.01.035 Alpha-2C adrenergic receptor 3
24900763 10.1021/ml400232p Alpha-2C adrenergic receptor 3
24900763 10.1021/ml400232p Alpha-2B adrenergic receptor 3
22341244 10.1016/j.bmc.2012.01.035 Alpha-2A adrenergic receptor 2
24900763 10.1021/ml400232p Alpha-2A adrenergic receptor 2
24900763 10.1021/ml400232p 5-hydroxytryptamine receptor 1A 1
24900763 10.1021/ml400232p Unchecked 1

Data from ChEMBL 36 via Core Engine