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Compound Detail

CHEMBL385645

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COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(C=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385645
Phase Preclinical
Structure Type MOL
InChI Key LGHPIZFMMFDSPY-ZIAGYGMSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
1.71
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO3
MW 261.32
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.28

Activity Summary

Ki 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.76 5.76 1732.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1732.0 nM 5.76 Displacement of [3H]cyanoimipramine from SERT in rat cerebral cortex homogenate 16908151

Literature References

PubMed DOI Target Context # Activities
16908151 10.1016/j.bmcl.2006.07.013 Sodium-dependent serotonin transporter 1
16908151 10.1016/j.bmcl.2006.07.013 Sodium-dependent dopamine transporter 1
16908151 10.1016/j.bmcl.2006.07.013 Monoamine transporters; serotonin & dopamine 1
16908151 10.1016/j.bmcl.2006.07.013 Monoamine transporters; Norepinephrine & serotonin 1
16908151 10.1016/j.bmcl.2006.07.013 Norepinephrine transporter 1

Data from ChEMBL 36 via Core Engine