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Compound Detail

CHEMBL4070493

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CN(C)CCCC1(c2ccc3ccccc3c2)OCc2cc(C#N)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070493
Phase Preclinical
Structure Type MOL
InChI Key INRNCTNIWPOYHV-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
4.83
ALogP
3
HBA
0
HBD
36.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O
MW 356.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.20

Activity Summary

EC50 3 meas. best 4.39
IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.0 7.43 10.0 3
Sodium-dependent serotonin transporter
CHEMBL228
 EC50 4.39 4.2733 41000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 10.0 nM 8.0 Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... 28041833
Sodium-dependent serotonin transporter IC50 = 34.0 nM 7.47 Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... 28041833
Sodium-dependent serotonin transporter IC50 = 150.0 nM 6.82 Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) express... 28041833
Sodium-dependent serotonin transporter EC50 = 41000.0 nM 4.39 Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... 28041833
Sodium-dependent serotonin transporter EC50 = 55000.0 nM 4.26 Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... 28041833
Sodium-dependent serotonin transporter EC50 = 68000.0 nM 4.17 Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site... 28041833

Literature References

PubMed DOI Target Context # Activities
28041833 10.1016/j.bmcl.2016.12.037 Sodium-dependent serotonin transporter 6
28041833 10.1016/j.bmcl.2016.12.037 Unchecked 3

Data from ChEMBL 36 via Core Engine