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Compound Detail

CHEMBL18094

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c1ccc(N2CCNCC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18094
Phase Preclinical
Structure Type MOL
InChI Key GZRKXKUVVPSREJ-UHFFFAOYSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
0.49
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.65
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 C9H13N3
MW 163.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -2.10

Activity Summary

Kd 4 meas. best 6.4
Ki 4 meas. best 7.43
IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL4744
 Ki 7.43 7.43 37.0 1
Unchecked
CHEMBL612545
 Ki 7.43 7.43 37.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Kd 6.4 6.4 398.1 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 5.7 5.7 1995.3 2
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 5.62 5.62 2400.0 2
Phospholipase D1
CHEMBL2536
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 37.0 nM 7.43 Displacement of [3H]clonidine from calf cerebral cortex alpha-2 adrenergic recep... 6088770
Alpha-2A adrenergic receptor Ki = 37.0 nM 7.43 Binding activity against alpha-2 adrenergic receptor from calf cerebral cortex, ... 6139479
Adrenergic receptor alpha-2 Kd = 398.11 nM 6.4 Antagonistic activity against clonidine-stimulated rat vas deferens presynaptic ... 6088770
Adrenergic receptor alpha-2 Kd = 398.11 nM 6.4 Presynaptic antagonistic activity against alpha-2 adrenergic receptor from rat, ... 6139479
Adrenergic receptor alpha-1 Kd = 1995.26 nM 5.7 Antagonistic activity upon postsynaptic alpha-1 adrenergic receptor was determin... 6088770
Adrenergic receptor alpha-1 Kd = 1995.26 nM 5.7 Presynaptic antagonistic activity against alpha-1 adrenergic receptor from rat, ... 6139479
Alpha-1A adrenergic receptor Ki = 2400.0 nM 5.62 Displacement of [3H]prazosin from calf cerebral cortex alpha-1 adrenergic recept... 6088770
Alpha-1A adrenergic receptor Ki = 2400.0 nM 5.62 Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, ... 6139479
Phospholipase D1 IC50 = 3600.0 nM 5.44 Inhibition of PLD1 in human Calu1 cells 19299128

Literature References

PubMed DOI Target Context # Activities
6088770 10.1021/jm00375a017 Unchecked 3
6139479 10.1021/jm00366a007 Adrenergic receptor alpha-2 2
18768321 10.1016/j.bmc.2008.07.046 GBM 2
18768321 10.1016/j.bmc.2008.07.046 HCT-116 2
18768321 10.1016/j.bmc.2008.07.046 NON-PROTEIN TARGET 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
19299128 10.1016/j.bmcl.2009.02.125 Phospholipase D1 1
24249037 10.1007/s11095-013-1232-z No relevant target 1
26599519 10.1021/acs.jmedchem.5b01616 Cytosolic purine 5'-nucleotidase 1

Data from ChEMBL 36 via Core Engine