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Compound Detail

CHEMBL306751

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CC(c1c[nH]cn1)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306751
Phase Preclinical
Structure Type MOL
InChI Key DZSQSLQSMKNVBV-UHFFFAOYSA-N
5
Targets
18
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
3.71
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N2
MW 222.29
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.41

Activity Summary

Ki 8 meas. best 7.96
EC50 6 meas. best 8.05
IC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 8.05 8.005 9.0 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.96 7.81 11.0 4
Adrenergic receptor alpha-1
CHEMBL1907610
 EC50 6.82 6.82 153.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.65 6.4425 224.0 4
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 5.89 5.28 1300.0 3
Adrenergic receptor alpha-2
CHEMBL2095158
 IC50 5.37 5.37 4300.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 EC50 5.24 5.0967 5793.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 EC50 = 9.0 nM 8.05 Tested for its inhibitory activity against alpha-2 adrenoceptor in guinea pig il... 7914537
Adrenergic receptor alpha-2 EC50 = 11.0 nM 7.96 Tested for its inhibitory activity against alpha-2 adrenoceptor in guinea pig il... 7914537
Adrenergic receptor alpha-2 Ki = 11.0 nM 7.96 Tested for its binding affinity against alpha-2 receptor in rat brain membrane 7914537
Adrenergic receptor alpha-2 Ki = 13.0 nM 7.89 Alpha-2 adrenergic receptor binding affinity was tested against membrane prepara... 8709134
Adrenergic receptor alpha-2 Ki = 17.0 nM 7.77 Tested for its binding affinity against alpha-2 receptor in rat brain membrane 7914537
Adrenergic receptor alpha-2 Ki = 24.0 nM 7.62 Tested for its binding affinity against alpha-2 receptor in rat brain membrane 7914537
Adrenergic receptor alpha-1 EC50 = 153.0 nM 6.82 50% Molar effective concentration for agonistic activity against Alpha-1 adrener... 8709134
Adrenergic receptor alpha-1 Ki = 224.0 nM 6.65 Alpha-1 adrenergic receptor binding affinity in rat brain membranes 8709134
Adrenergic receptor alpha-1 Ki = 310.0 nM 6.51 Tested for its binding affinity against alpha-1 receptor in rat brain membrane 7914537
Adrenergic receptor alpha-1 Ki = 461.0 nM 6.34 Tested for its binding affinity against alpha-1 receptor in rat brain membrane 7914537
Adrenergic receptor alpha-1 Ki = 536.0 nM 6.27 Tested for its binding affinity against alpha-1 receptor in rat brain membrane 7914537
Alpha-2A adrenergic receptor IC50 = 1300.0 nM 5.89 Tested for its ability to antagonize epinephrine induced primary wave aggregatio... 7914537
Adrenergic receptor alpha-2 IC50 = 4300.0 nM 5.37 Antagonistic activity against Alpha-2 adrenergic receptor in human blood platele... 8709134
Adrenergic receptor alpha-1 EC50 = 5793.0 nM 5.24 Tested for its inhibitory activity against alpha-1 adrenoceptor in guinea pig il... 7914537
Adrenergic receptor alpha-1 EC50 = 8273.0 nM 5.08 Tested for its inhibitory activity against alpha-1 adrenoceptor in guinea pig il... 7914537
Alpha-2A adrenergic receptor IC50 = 9100.0 nM 5.04 Tested for its ability to antagonize epinephrine induced primary wave aggregatio... 7914537
Adrenergic receptor alpha-1 EC50 = 10814.0 nM 4.97 Tested for its inhibitory activity against alpha-1 adrenoceptor in guinea pig il... 7914537
Alpha-2A adrenergic receptor IC50 = 12300.0 nM 4.91 Tested for its ability to antagonize epinephrine induced primary wave aggregatio... 7914537

Literature References

PubMed DOI Target Context # Activities
7914537 10.1021/jm00041a011 Adrenergic receptor alpha-1 6
7914537 10.1021/jm00041a011 Adrenergic receptor alpha-2 6
8709134 10.1021/jm9506074 Adrenergic receptor alpha-1 3
7914537 10.1021/jm00041a011 Alpha-2A adrenergic receptor 3
7914537 10.1021/jm00041a011 Unchecked 3
8709134 10.1021/jm9506074 Adrenergic receptor alpha-2 2
8709134 10.1021/jm9506074 Unchecked 2
7914537 10.1021/jm00041a011 Adrenergic receptor alpha 2

Data from ChEMBL 36 via Core Engine