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Compound Detail

CHEMBL128168

BIPHENYLINE
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CC(Oc1ccccc1-c1ccccc1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128168
Name BIPHENYLINE
Phase Preclinical
Structure Type MOL
InChI Key OGOLMGZJNRNULQ-UHFFFAOYSA-N
8
Targets
32
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.12
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O
MW 266.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.22

Activity Summary

Ki 19 meas. best 7.91
EC50 13 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.52 8.52 3.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.91 7.91 12.3 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.32 7.32 47.9 4
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.24 7.24 57.5 4
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.94 6.94 114.8 4
Nischarin
CHEMBL3923
 Ki 6.9 6.9 125.9 1
Nischarin
CHEMBL5221
 Ki 6.9 6.9 125.9 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.7 6.7 199.5 4
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.3 6.3 501.2 4
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.19 6.19 645.6 4
Monoamine oxidase
CHEMBL2095205
 Ki 5.79 5.79 1621.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.02 nM 8.52 Agonist activity at adrenergic alpha2 receptor in rat vas deferens 18578476
Adrenergic receptor alpha-2 Ki = 12.3 nM 7.91 Displacement of [3H]clonidine from rat alpha2-adrenoreceptor by liquid scintilla... 26390077
Adrenergic receptor alpha-2 Ki = 12.3 nM 7.91 Displacement of [3H]-clonidine from alpha2 adrenoreceptor in rat cortex membrane... 26005521
Adrenergic receptor alpha-2 Ki = 12.3 nM 7.91 Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortex mem... 11754577
Alpha-2A adrenergic receptor Ki = 47.86 nM 7.32 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2A adrenergic receptor Ki = 47.86 nM 7.32 Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A recept... 18578476
Alpha-2A adrenergic receptor Ki = 47.86 nM 7.32 Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed i... 17630725
Alpha-2A adrenergic receptor Ki = 47.86 nM 7.32 Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in... 15566287
Alpha-2C adrenergic receptor EC50 = 57.54 nM 7.24 Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells as... 15566287
Alpha-2C adrenergic receptor EC50 = 57.54 nM 7.24 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Alpha-2C adrenergic receptor EC50 = 57.54 nM 7.24 Agonist activity at human recombinant adrenergic Alpha-2C receptor expressed in ... 18578476
Alpha-2C adrenergic receptor EC50 = 57.54 nM 7.24 Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells a... 17630725
Alpha-2A adrenergic receptor EC50 = 114.82 nM 6.94 Agonist activity at human alpha2A adrenoceptor expressed in CHO cells assessed a... 20925410
Alpha-2A adrenergic receptor EC50 = 114.82 nM 6.94 Agonist activity at human recombinant adrenergic alpha2A receptor expressed in C... 18578476
Alpha-2A adrenergic receptor EC50 = 114.82 nM 6.94 Agonistic potency at human adrenergic alpha-2A receptor expressed in CHO cells a... 17630725
Alpha-2A adrenergic receptor EC50 = 114.82 nM 6.94 Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells as... 15566287
Nischarin Ki = 125.89 nM 6.9 Binding affinity to imidazoline receptor 1 15566287
Nischarin Ki = 125.89 nM 6.9 Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 c... 26005521
Alpha-2C adrenergic receptor Ki = 199.53 nM 6.7 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2C adrenergic receptor Ki = 199.53 nM 6.7 Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C recep... 18578476

Literature References

PubMed DOI Target Context # Activities
11754577 10.1021/jm0110082 Adrenergic receptor alpha-2 3
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 3
18578476 10.1021/jm800250z Alpha-2C adrenergic receptor 3
18578476 10.1021/jm800250z Alpha-2B adrenergic receptor 3
18578476 10.1021/jm800250z Alpha-2A adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2C adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2B adrenergic receptor 3
17630725 10.1021/jm061487a Alpha-2A adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2A adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2B adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2C adrenergic receptor 3
18578476 10.1021/jm800250z Unchecked 2
15566287 10.1021/jm0408215 Monoamine oxidase 1
15566287 10.1021/jm0408215 Nischarin 1
11754577 10.1021/jm0110082 Unchecked 1
11754577 10.1021/jm0110082 Adrenergic receptor alpha-1 1
11754577 10.1021/jm0110082 Monoamine oxidase 1
26005521 10.1021/acsmedchemlett.5b00115 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine