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Compound Detail

CHEMBL338520

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Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338520
Phase Preclinical
Structure Type MOL
InChI Key WHXNJTORMHZUJH-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
4.44
ALogP
3
HBA
3
HBD
65.7
PSA (Ų)
0.39
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 C20H20ClFN4O
MW 386.86
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.05

Activity Summary

IC50 3 meas. best 8.35
Ki 3 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.41 9.41 0.4 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.35 8.35 4.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.34 8.34 4.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.97 7.97 10.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.18 6.9 66.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.39 nM 9.41 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
Sodium-dependent serotonin transporter IC50 = 4.5 nM 8.35 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 15239661
Adrenergic receptor alpha-1 Ki = 4.6 nM 8.34 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661
5-hydroxytryptamine receptor 1A Ki = 10.7 nM 7.97 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
5-hydroxytryptamine receptor 1A IC50 = 66.5 nM 7.18 Inhibition concentration against binding of radioligand [35S]GTP-gamma-S in CHO ... 15239661
5-hydroxytryptamine receptor 1A IC50 = 238.0 nM 6.62 Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as r... 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