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Compound Detail

CHEMBL339490

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Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339490
Phase Preclinical
Structure Type MOL
InChI Key ALJJNAMKZDVVQD-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.82
ALogP
4
HBA
2
HBD
55.5
PSA (Ų)
0.58
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 C21H22F2N2O3
MW 388.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 7.61
Ki 3 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.31 9.31 0.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.88 7.88 13.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.65 7.65 22.4 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.61 7.61 24.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.81 6.755 156.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.49 nM 9.31 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
Adrenergic receptor alpha-1 Ki = 13.3 nM 7.88 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661
5-hydroxytryptamine receptor 1A Ki = 22.4 nM 7.65 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
Sodium-dependent serotonin transporter IC50 = 24.6 nM 7.61 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 15239661
5-hydroxytryptamine receptor 1A IC50 = 156.0 nM 6.81 Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO ... 15239661
5-hydroxytryptamine receptor 1A IC50 = 198.0 nM 6.7 Inhibition concentration against 5-HT 1A receptor using cAMP as radioligand in C... 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 1

Data from ChEMBL 36 via Core Engine