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Compound Detail

CHEMBL340301

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c1ccc2c(CCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340301
Phase Preclinical
Structure Type MOL
InChI Key FJYSNFYXXFBCDC-UHFFFAOYSA-N
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
4.25
ALogP
2
HBA
3
HBD
52.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O
MW 333.44
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.34

Activity Summary

Ki 3 meas. best 8.6
EC50 1 meas. best 8.4
IC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.6 8.6 2.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.4 8.4 4.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.7 7.7 20.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.0 7.0 100.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.81 6.81 154.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.5 nM 8.6 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
5-hydroxytryptamine receptor 1A EC50 = 4.0 nM 8.4 Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... 15239661
Sodium-dependent serotonin transporter Ki = 20.0 nM 7.7 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
Sodium-dependent serotonin transporter IC50 = 154.0 nM 6.81 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 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