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Compound Detail

CHEMBL50530

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CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50530
Phase Preclinical
Structure Type MOL
InChI Key VGYWDQATKLTHBK-UHFFFAOYSA-N
Parent Compound CHEMBL1178932
Active Moiety CHEMBL1178932
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
3.28
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O8
MW 504.58
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.55

Activity Summary

IC50 21 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 9.0 8.6 1.0 3
D(2) dopamine receptor
CHEMBL3998
 IC50 8.0 7.5667 10.0 3
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 5.52 5.19 3000.0 3
Alpha-1A adrenergic receptor
CHEMBL4892
 IC50 5.52 5.26 3000.0 3
Alpha-2A adrenergic receptor
CHEMBL4744
 IC50 5.3 5.3 5000.0 3
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 5.0 4.74 10000.0 3
D(1A) dopamine receptor
CHEMBL2967
 IC50 4.52 4.4067 30000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 1.0 nM 9.0 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
5-hydroxytryptamine receptor 1A IC50 = 2.0 nM 8.7 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
5-hydroxytryptamine receptor 1A IC50 = 8.0 nM 8.1 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
D(2) dopamine receptor IC50 = 10.0 nM 8.0 Binding affinity against D2 receptor in calf caudate nucleus 7912735
D(2) dopamine receptor IC50 = 20.0 nM 7.7 Binding affinity against D2 receptor in calf caudate nucleus 7912735
D(2) dopamine receptor IC50 = 100.0 nM 7.0 Binding affinity against D2 receptor in calf caudate nucleus 7912735
Alpha-1A adrenergic receptor IC50 = 3000.0 nM 5.52 Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 2A IC50 = 3000.0 nM 5.52 Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex 7912735
Alpha-2A adrenergic receptor IC50 = 5000.0 nM 5.3 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 7912735
Alpha-2A adrenergic receptor IC50 = 5000.0 nM 5.3 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 7912735
Alpha-2A adrenergic receptor IC50 = 5000.0 nM 5.3 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 7912735
Alpha-1A adrenergic receptor IC50 = 7000.0 nM 5.16 Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex 7912735
Alpha-1A adrenergic receptor IC50 = 8000.0 nM 5.1 Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 2A IC50 = 9000.0 nM 5.05 Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 1B IC50 = 10000.0 nM 5.0 Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... 7912735
5-hydroxytryptamine receptor 2A IC50 = 10000.0 nM 5.0 Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 1B IC50 = 20000.0 nM 4.7 Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... 7912735
5-hydroxytryptamine receptor 1B IC50 = 30000.0 nM 4.52 Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... 7912735
D(1A) dopamine receptor IC50 = 30000.0 nM 4.52 Binding affinity towards dopamine receptor D1 in calf striatum 7912735
D(1A) dopamine receptor IC50 = 40000.0 nM 4.4 Binding affinity towards dopamine receptor D1 in calf striatum 7912735

Literature References

PubMed DOI Target Context # Activities
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 1A 3
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 1B 3
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 2A 3
7912735 10.1021/jm00038a007 D(1A) dopamine receptor 3
7912735 10.1021/jm00038a007 D(2) dopamine receptor 3
7912735 10.1021/jm00038a007 Alpha-1A adrenergic receptor 3
7912735 10.1021/jm00038a007 Alpha-2A adrenergic receptor 3

Data from ChEMBL 36 via Core Engine