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Compound Detail

CHEMBL47792

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CC(C)Oc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47792
Phase Preclinical
Structure Type MOL
InChI Key AMSRQIGFIHJSPY-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

625.2
MW (Da)
5.01
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H45ClN6O4
MW 625.21
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -1.52

Activity Summary

Ki 9 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 10.33 10.245 0.0 4
Unchecked
CHEMBL612545
 Ki 10.3 10.3 0.1 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 9.25 9.25 0.6 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.1 9.075 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.047 nM 10.33 Intrinsic activity towards Alpha-1 adrenergic receptor by the displacement of [3... 12877594
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 = 0.052 nM 10.28 Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin... 12482417
Adrenergic receptor alpha-1 Ki = 0.052 nM 10.28 Binding affinity for Alpha-1 adrenergic receptor in rat cortex membranes using [... 12877594
Adrenergic receptor alpha-1 Ki = 0.081 nM 10.09 Intrinsic activity towards Alpha-1 adrenergic receptor by the displacement of [3... 12877594
Adrenergic receptor alpha-2 Ki = 0.56 nM 9.25 Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex usin... 12482417
Adrenergic receptor alpha-2 Ki = 0.56 nM 9.25 Binding affinity for Alpha-2 adrenergic receptor in rat cortex membranes using [... 12877594
5-hydroxytryptamine receptor 1A Ki = 0.8 nM 9.1 Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex ... 12482417
5-hydroxytryptamine receptor 1A Ki = 0.9 nM 9.05 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex... 12877594

Literature References

PubMed DOI Target Context # Activities
12877594 10.1021/jm0307842 Adrenergic receptor alpha-1 4
12482417 10.1016/s0960-894x(02)00932-0 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
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

Data from ChEMBL 36 via Core Engine