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Compound Detail

CHEMBL3094164

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CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(N)cc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3094164
Phase Preclinical
Structure Type MOL
InChI Key HBJSMFYRIUQMKB-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
5.19
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN2O
MW 390.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.08

Activity Summary

Ki 3 meas. best 7.54
IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.54 7.54 29.2 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.44 5.44 3600.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.44 5.44 3600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8767 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 29.2 nM 7.54 Displacement of [3H]citalopram from Sprague-Dawley rat brain stem SERT site S1 b... 24237160
Sodium-dependent serotonin transporter Ki = 29.2 nM 7.54 Displacement of [3H]-(+/-)-citalopram from Sprague-Dawley rat brain SERT primary... 28041833
Sodium-dependent serotonin transporter IC50 = 3600.0 nM 5.44 Allosteric modulation at wild-type human SERT site S2 expressed in african green... 24237160
Sodium-dependent serotonin transporter Ki = 3600.0 nM 5.44 Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulato... 28041833

Literature References

PubMed DOI Target Context # Activities
24237160 10.1021/jm4014136 Sodium-dependent serotonin transporter 4
24237160 10.1021/jm4014136 Unchecked 2
28041833 10.1016/j.bmcl.2016.12.037 Sodium-dependent serotonin transporter 2
28041833 10.1016/j.bmcl.2016.12.037 Unchecked 1

Data from ChEMBL 36 via Core Engine