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Compound Detail

CHEMBL2112645

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COc1ccccc1OCCNCCCc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112645
Phase Preclinical
Structure Type MOL
InChI Key STPTYZMDTOSUMZ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.78
ALogP
3
HBA
2
HBD
46.3
PSA (Ų)
0.59
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 C20H24N2O2
MW 324.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

Ki 4 meas. best 8.7
EC50 2 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.89 8.39 1.3 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.7 8.7 2.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.57 7.285 27.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.53 7.53 29.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A EC50 = 1.3 nM 8.89 Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP... 15239661
5-hydroxytryptamine receptor 1A Ki = 2.0 nM 8.7 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
5-hydroxytryptamine receptor 1A EC50 = 13.0 nM 7.89 Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... 15239661
Adrenergic receptor alpha-1 Ki = 27.0 nM 7.57 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661
Sodium-dependent serotonin transporter Ki = 29.5 nM 7.53 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
Adrenergic receptor alpha-1 Ki = 100.0 nM 7.0 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661

Literature References

PubMed DOI Target Context # Activities
15239661 10.1021/jm0304010 5-hydroxytryptamine receptor 1A 5
15239661 10.1021/jm0304010 Sodium-dependent serotonin transporter 2
15239661 10.1021/jm0304010 Adrenergic receptor alpha-1 2

Data from ChEMBL 36 via Core Engine