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Compound Detail

CHEMBL99361

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NCC1OCCc2c1ccc(O)c2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99361
Phase Preclinical
Structure Type MOL
InChI Key JBSRTZUQAXYSQB-UHFFFAOYSA-N
8
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

195.2
MW (Da)
0.67
ALogP
4
HBA
3
HBD
75.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13NO3
MW 195.22
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.40

Activity Summary

Ki 6 meas. best 8.13
EC50 2 meas. best 6.31
IC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.13 8.13 7.4 1
D(1A) dopamine receptor
CHEMBL2056
 EC50 6.31 6.31 490.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.99 5.99 1030.0 1
D(2) dopamine receptor
CHEMBL339
 EC50 5.54 5.54 2850.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.34 5.34 4610.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.39 4.39 40300.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 4.38 4.38 42200.0 1
Beta-2 adrenergic receptor
CHEMBL3373
 Ki 4.3 4.3 49900.0 1
Beta-1 adrenergic receptor
CHEMBL5471
 IC50 4.18 4.18 66069.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 7.4 nM 8.13 Tested for binding affinity against alpha-2 adrenergic receptor in rat brain usi... 8230093
D(1A) dopamine receptor EC50 = 490.0 nM 6.31 Formation of cAMP on Dopamine receptor D1 in vitro in carp retina 1977907
D(1A) dopamine receptor Ki = 1030.0 nM 5.99 Binding affinity was determined by measuring the ability to displace [125I]SCH-2... 1977907
D(2) dopamine receptor EC50 = 2850.0 nM 5.54 Formation of cAMP on Dopamine receptor D2 in vitro in rat intermediate lobe 1977907
D(2) dopamine receptor Ki = 4610.0 nM 5.34 Binding affinity was determined by measuring the ability to displace [125I]N-(p-... 1977907
Beta-1 adrenergic receptor Ki = 40300.0 nM 4.39 Tested for binding affinity against beta-1 adrenergic receptor in rat brain usin... 8230093
Adrenergic receptor alpha-1 Ki = 42200.0 nM 4.38 Tested for binding affinity against alpha-1 adrenergic receptor in rat brain usi... 8230093
Beta-2 adrenergic receptor Ki = 49900.0 nM 4.3 Tested for binding affinity against beta-2 adrenergic receptor in bovine lung us... 8230093
Beta-1 adrenergic receptor IC50 = 66069.34 nM 4.18 Inhibitory activity against beta-1 adrenergic receptor in guinea pig atria is de... 8230093

Literature References

PubMed DOI Target Context # Activities
8230093 10.1021/jm00073a006 Adrenergic receptor alpha-1 3
8230093 10.1021/jm00073a006 Adrenergic receptor alpha-2 3
1977907 10.1021/jm00173a005 D(1A) dopamine receptor 3
1977907 10.1021/jm00173a005 D(2) dopamine receptor 3
8230093 10.1021/jm00073a006 Beta-1 adrenergic receptor 2
8230093 10.1021/jm00073a006 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine