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Compound Detail

CHEMBL180700

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O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180700
Phase Preclinical
Structure Type MOL
InChI Key YORRFXCSZXGULE-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.94
ALogP
5
HBA
3
HBD
84.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O4
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.67

Activity Summary

Ki 6 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.8 8.8 1.6 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.1 7.1 79.4 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.1 7.1 79.4 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.0 6.0 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.585 nM 8.8 Mean negative logarithim of binding affinity was measured for the human 5-hydrox... 15664848
5-hydroxytryptamine receptor 1A Ki = 1.585 nM 8.8 Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A... 16220969
Sodium-dependent serotonin transporter Ki = 79.43 nM 7.1 Mean negative logarithim of binding affinity was measured for the rat serotonin ... 15664848
Sodium-dependent serotonin transporter Ki = 79.43 nM 7.1 Negative logarithm causing 50% receptor occupancy against serotonin transporter 16220969
Beta-2 adrenergic receptor Ki = 1000.0 nM 6.0 Binding affinity for human beta-2 adrenergic receptor by displacing [125I]iodocy... 15664848
Beta-2 adrenergic receptor Ki = 1000.0 nM 6.0 Negative logarithm causing 50% receptor occupancy against beta-2 adrenergic rece... 16220969

Literature References

PubMed DOI Target Context # Activities
15664848 10.1016/j.bmcl.2004.11.030 5-hydroxytryptamine receptor 1A 2
15664848 10.1016/j.bmcl.2004.11.030 Sodium-dependent serotonin transporter 1
15664848 10.1016/j.bmcl.2004.11.030 Beta-2 adrenergic receptor 1
16220969 10.1021/jm058225d 5-hydroxytryptamine receptor 1A 1
16220969 10.1021/jm058225d Sodium-dependent serotonin transporter 1
16220969 10.1021/jm058225d Beta-2 adrenergic receptor 1
16220969 10.1021/jm058225d Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine