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Compound Detail

CHEMBL51358

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Clc1ccccc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51358
Phase Preclinical
Structure Type MOL
InChI Key DYFUNGBOKHWQAJ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

209.7
MW (Da)
1.75
ALogP
3
HBA
2
HBD
36.4
PSA (Ų)
0.80
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 C10H12ClN3
MW 209.68
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.39

Activity Summary

Ki 5 meas. best 8.74
EC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL4744
 Ki 8.74 8.0 1.8 2
Nischarin
CHEMBL5221
 Ki 8.12 8.12 7.6 1
Unchecked
CHEMBL612545
 Ki 7.9 7.9 12.6 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.59 7.59 25.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 EC50 7.3 7.3 50.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 EC50 7.28 7.28 53.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.65 6.65 223.9 1
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.11 6.11 776.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 1.8 nM 8.74 Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, ... 6139481
Nischarin Ki = 7.586 nM 8.12 Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site... 27774136
Unchecked Ki = 12.59 nM 7.9 Displacement of [3H]-2-BFI from I2 receptor imidazoline binding site in Sprague-... 27774136
Adrenergic receptor alpha-2 Ki = 25.7 nM 7.59 Displacement of [3H]-RX 821002 from alpha2-AR in Sprague-Dawley rat brain membra... 27774136
Adrenergic receptor alpha-1 EC50 = 50.0 nM 7.3 Agonist activity against alpha-1 adrenergic receptor from rat vas deferens 6139481
Adrenergic receptor alpha-2 EC50 = 53.0 nM 7.28 Agonistic activity against alpha-2 adrenergic receptor in isolated, field -simul... 6139481
Alpha-2A adrenergic receptor Ki = 55.0 nM 7.26 Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, ... 6139481
Alpha-2C adrenergic receptor EC50 = 223.87 nM 6.65 Agonist activity at human alpha2c-AR expressed in CHO cells assessed as rate of ... 27774136
Alpha-2B adrenergic receptor EC50 = 776.25 nM 6.11 Agonist activity at human alpha2b-AR expressed in CHO cells assessed as rate of ... 27774136

Literature References

PubMed DOI Target Context # Activities
6139481 10.1021/jm00366a022 Alpha-2A adrenergic receptor 2
27774136 10.1021/acsmedchemlett.6b00290 Alpha-2B adrenergic receptor 2
27774136 10.1021/acsmedchemlett.6b00290 Alpha-2C adrenergic receptor 2
6139481 10.1021/jm00366a022 Adrenergic receptor alpha-2 1
6139481 10.1021/jm00366a022 Adrenergic receptor alpha-1 1
27774136 10.1021/acsmedchemlett.6b00290 Nischarin 1
27774136 10.1021/acsmedchemlett.6b00290 Unchecked 1
27774136 10.1021/acsmedchemlett.6b00290 Adrenergic receptor alpha-2 1
27774136 10.1021/acsmedchemlett.6b00290 Alpha-2A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine