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Compound Detail

CHEMBL300094

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CCOc1ccccc1OCCN1CCN(c2cnn(CCCCCCCN3CCN(c4ccccc4OCC)CC3)c(=O)c2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300094
Phase Preclinical
Structure Type MOL
InChI Key XKTURQTUCWIGCW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

681.3
MW (Da)
5.67
ALogP
10
HBA
0
HBD
75.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H53ClN6O4
MW 681.32
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -1.14

Activity Summary

Ki 7 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
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.66 9.27 0.2 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.37 9.37 0.4 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.7 8.695 2.0 2

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
5-hydroxytryptamine receptor 1A Ki = 0.22 nM 9.66 Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cerebral cortex ... 12482417
Adrenergic receptor alpha-1 Ki = 0.43 nM 9.37 Binding affinity towards Alpha-1 adrenergic receptor in rat cerebral cortex usin... 12482417
Adrenergic receptor alpha-1 Ki = 0.43 nM 9.37 Binding affinity for Alpha-1 adrenergic receptor in rat cortex membranes using [... 12877594
5-hydroxytryptamine receptor 1A Ki = 1.32 nM 8.88 Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat cortex... 12877594
Adrenergic receptor alpha-2 Ki = 2.0 nM 8.7 Binding affinity towards Alpha-2 adrenergic receptor in rat cerebral cortex usin... 12482417
Adrenergic receptor alpha-2 Ki = 2.04 nM 8.69 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
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-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

Data from ChEMBL 36 via Core Engine