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Compound Detail

CHEMBL296713

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COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296713
Phase Preclinical
Structure Type MOL
InChI Key YIBAHIUJRKGNMN-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
1.63
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N4O3
MW 372.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

Ki 7 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.34 7.34 45.5 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.88 6.88 131.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 6.61 6.61 246.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 45.5 nM 7.34 Binding affinity at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membr... -
5-hydroxytryptamine receptor 1A Ki = 45.5 nM 7.34 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-O... 9171874
5-hydroxytryptamine receptor 1A Ki = 45.5 nM 7.34 Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT... 8893838
Adrenergic receptor alpha-1 Ki = 131.0 nM 6.88 Binding affinity at Alpha-1 adrenergic receptor in rat cerebral cortex membranes... -
Adrenergic receptor alpha-1 Ki = 131.0 nM 6.88 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]pra... 9171874
Adrenergic receptor alpha-1 Ki = 131.0 nM 6.88 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin radiolig... 8893838
D(2) dopamine receptor Ki = 246.0 nM 6.61 Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand. 8893838

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00081-9 5-hydroxytryptamine receptor 1A 1
- 10.1016/0960-894X(96)00081-9 Adrenergic receptor alpha-1 1
9171874 10.1021/jm960744g 5-hydroxytryptamine receptor 1A 1
9171874 10.1021/jm960744g Adrenergic receptor alpha-1 1
8893838 10.1021/jm960416g 5-hydroxytryptamine receptor 1A 1
8893838 10.1021/jm960416g Adrenergic receptor alpha-1 1
8893838 10.1021/jm960416g D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine