Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL280514

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(c2ncccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280514
Phase Preclinical
Structure Type MOL
InChI Key KZNJAAWCEFRAPW-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

195.2
MW (Da)
0.97
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.67
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 C10H14FN3
MW 195.24
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.86

Activity Summary

Kd 4 meas. best 7.4
Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL4744
 Ki 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 Ki 8.3 8.3 5.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Kd 7.4 7.4 39.8 2
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 6.31 6.31 490.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 6.2 6.2 631.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.0 nM 8.3 Displacement of [3H]clonidine from calf cerebral cortex alpha-2 adrenergic recep... 6088770
Alpha-2A adrenergic receptor Ki = 5.0 nM 8.3 Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, ... 6139479
Adrenergic receptor alpha-2 Kd = 39.81 nM 7.4 Antagonistic activity against clonidine-stimulated rat vas deferens presynaptic ... 6088770
Adrenergic receptor alpha-2 Kd = 39.81 nM 7.4 Presynaptic antagonistic activity against alpha-2 adrenergic receptor from rat, ... 6139479
Alpha-1A adrenergic receptor Ki = 490.0 nM 6.31 Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic recept... 6088770
Alpha-1A adrenergic receptor Ki = 490.0 nM 6.31 Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, ... 6139479
Adrenergic receptor alpha-1 Kd = 630.96 nM 6.2 Antagonistic activity upon postsynaptic alpha-1 adrenergic receptor was determin... 6088770
Adrenergic receptor alpha-1 Kd = 630.96 nM 6.2 Presynaptic antagonistic activity against alpha-1 adrenergic receptor from rat, ... 6139479

Literature References

PubMed DOI Target Context # Activities
6088770 10.1021/jm00375a017 Unchecked 3
6139479 10.1021/jm00366a007 Adrenergic receptor alpha-2 2
6088770 10.1021/jm00375a017 Alpha-1A adrenergic receptor 1
6088770 10.1021/jm00375a017 Adrenergic receptor alpha-2 1
6088770 10.1021/jm00375a017 Adrenergic receptor alpha-1 1
6139479 10.1021/jm00366a007 Alpha-2A adrenergic receptor 1
6139479 10.1021/jm00366a007 Alpha-1A adrenergic receptor 1
6139479 10.1021/jm00366a007 Adrenergic receptor alpha-1 1
6139479 10.1021/jm00366a007 Cerebral cortex alpha adrenergic receptor 1
6139479 10.1021/jm00366a007 Adrenergic receptor alpha 1

Data from ChEMBL 36 via Core Engine