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Compound Detail

CHEMBL338982

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Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCC4)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338982
Phase Preclinical
Structure Type MOL
InChI Key QNXOAZXGMPAAMX-UHFFFAOYSA-N
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.84
ALogP
3
HBA
2
HBD
46.3
PSA (Ų)
0.60
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 C21H23FN2O2
MW 354.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.65

Activity Summary

Ki 3 meas. best 8.8
EC50 1 meas. best 8.33
IC50 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.8 8.8 1.6 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.78 8.78 1.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.33 8.33 4.7 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.01 8.01 9.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 1.6 nM 8.8 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
Sodium-dependent serotonin transporter Ki = 1.67 nM 8.78 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
5-hydroxytryptamine receptor 1A EC50 = 4.7 nM 8.33 Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... 15239661
Sodium-dependent serotonin transporter IC50 = 9.7 nM 8.01 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 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