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Compound Detail

CHEMBL46172

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COc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46172
Phase Preclinical
Structure Type MOL
InChI Key FWHUXDWFPLQMPT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

597.2
MW (Da)
4.23
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41ClN6O4
MW 597.16
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.54

Activity Summary

Ki 8 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.3 10.3 0.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.72 8.72 1.9 4
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.28 6.28 520.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.05 nM 10.3 Displacement of [3H]prazosin from alpha-1-adrenoceptor in Wistar rat cerebral co... 18490167
Adrenergic receptor alpha-1 Ki = 1.9 nM 8.72 Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin... 12482417
Adrenergic receptor alpha-1 Ki = 1.9 nM 8.72 Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane usin... 11405649
Adrenergic receptor alpha-1 Ki = 1.9 nM 8.72 Binding affinity for Alpha-1 adrenergic receptor in rat cortex membranes using [... 12877594
Adrenergic receptor alpha-1 Ki = 1.9 nM 8.72 Displacement of [3H]prazosin from alpha1-adrenergic receptor in rat cerebral cor... 27484513
Adrenergic receptor alpha-2 Ki = 520.1 nM 6.28 Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex usin... 12482417
Adrenergic receptor alpha-2 Ki = 520.0 nM 6.28 Binding affinity towards alpha-2 adrenergic receptor in rat cortex membrane usin... 11405649
Adrenergic receptor alpha-2 Ki = 520.0 nM 6.28 Binding affinity for Alpha-2 adrenergic receptor in rat cortex membranes using [... 12877594

Literature References

PubMed DOI Target Context # Activities
12482417 10.1016/s0960-894x(02)00932-0 Adrenergic receptor alpha-2 2
11405649 10.1021/jm010821u Adrenergic receptor alpha-2 2
12482417 10.1016/s0960-894x(02)00932-0 Adrenergic receptor alpha-1 1
12482417 10.1016/s0960-894x(02)00932-0 5-hydroxytryptamine receptor 1A 1
11405649 10.1021/jm010821u Adrenergic receptor alpha-1 1
12877594 10.1021/jm0307842 Adrenergic receptor alpha-1 1
12877594 10.1021/jm0307842 Adrenergic receptor alpha-2 1
12877594 10.1021/jm0307842 5-hydroxytryptamine receptor 1A 1
18490167 10.1016/j.bmc.2008.04.058 Unchecked 1
27484513 10.1016/j.ejmech.2016.07.061 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine