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Compound Detail

CHEMBL46881

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COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46881
Phase Preclinical
Structure Type MOL
InChI Key NMXMKHRTIDKBIR-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.41
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O3
MW 400.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

Ki 8 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.07 8.07 8.6 3
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.07 8.07 8.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.06 8.06 8.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 8.6 nM 8.07 Binding affinity at Alpha-1 adrenergic receptor in rat cerebral cortex membranes... -
Adrenergic receptor alpha-1 Ki = 8.6 nM 8.07 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]pra... 9171874
Adrenergic receptor alpha-1 Ki = 8.6 nM 8.07 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin radiolig... 8893838
Alpha-1A adrenergic receptor Ki = 8.6 nM 8.07 Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) usi... 9258372
5-hydroxytryptamine receptor 1A Ki = 8.8 nM 8.06 Binding affinity at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membr... -
5-hydroxytryptamine receptor 1A Ki = 8.8 nM 8.06 Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-O... 9171874
5-hydroxytryptamine receptor 1A Ki = 8.8 nM 8.06 Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT... 8893838
5-hydroxytryptamine receptor 1A Ki = 8.8 nM 8.06 Binding affinities against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT a... 9258372

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
9258372 10.1021/jm970216k 5-hydroxytryptamine receptor 1A 1
9258372 10.1021/jm970216k Alpha-1A adrenergic receptor 1
9258372 10.1021/jm970216k Unchecked 1

Data from ChEMBL 36 via Core Engine