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Compound Detail

CHEMBL27763

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CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(O)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27763
Phase Preclinical
Structure Type MOL
InChI Key SWQROGXQGSMWNA-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
3.90
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N2O4
MW 428.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.19

Activity Summary

IC50 7 meas. best 9.0
Ki 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.3 8.65 0.5 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 9.0 9.0 1.0 1
D(2) dopamine receptor
CHEMBL3998
 IC50 8.1 8.1 8.0 1
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 5.4 5.4 4000.0 1
Alpha-1A adrenergic receptor
CHEMBL4892
 IC50 5.0 5.0 10000.0 1
Alpha-2A adrenergic receptor
CHEMBL4744
 IC50 4.7 4.7 20000.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 4.52 4.52 30000.0 1
D(1A) dopamine receptor
CHEMBL2967
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.5012 nM 9.3 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A IC50 = 1.0 nM 9.0 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
D(2) dopamine receptor IC50 = 8.0 nM 8.1 Binding affinity against D2 receptor in calf caudate nucleus 7912735
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 2A IC50 = 4000.0 nM 5.4 Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex 7912735
Alpha-1A adrenergic receptor IC50 = 10000.0 nM 5.0 Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex 7912735
Alpha-2A adrenergic receptor IC50 = 20000.0 nM 4.7 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 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 = 100000.0 nM 4.0 Binding affinity towards dopamine receptor D1 in calf striatum 7912735

Literature References

PubMed DOI Target Context # Activities
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 2
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 1A 1
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 1B 1
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 2A 1
7912735 10.1021/jm00038a007 D(1A) dopamine receptor 1
7912735 10.1021/jm00038a007 D(2) dopamine receptor 1
7912735 10.1021/jm00038a007 Alpha-1A adrenergic receptor 1
7912735 10.1021/jm00038a007 Alpha-2A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine