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Compound Detail

CHEMBL278572

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CCC(=O)C1C(c2cccc3ccccc23)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278572
Phase Preclinical
Structure Type MOL
InChI Key VLKNQTSVFKMYMT-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.39
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.84
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 C21H25NO
MW 307.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.28

Activity Summary

Ki 3 meas. best 7.68
IC50 2 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.28 8.275 5.3 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.68 7.68 20.9 2
Norepinephrine transporter
CHEMBL304
 Ki 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 5.3 nM 8.28 Inhibitory activity in displacing [125I]- RTI-55 binding to dopamine transporter... 11334561
Sodium-dependent dopamine transporter IC50 = 5.34 nM 8.27 Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal m... 8176704
Sodium-dependent serotonin transporter Ki = 20.9 nM 7.68 Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal... 8176704
Sodium-dependent serotonin transporter Ki = 21.0 nM 7.68 Affinity for the displacement of [3H]paroxetine binding to serotonin transporter... 11334561
Norepinephrine transporter Ki = 49.0 nM 7.31 Affinity for the displacement of [3H]paroxetine binding to norepinephrine transp... 11334561

Literature References

PubMed DOI Target Context # Activities
8176704 10.1021/jm00035a005 Sodium-dependent dopamine transporter 1
8176704 10.1021/jm00035a005 Sodium-dependent serotonin transporter 1
11334561 10.1021/jm000363+ Sodium-dependent dopamine transporter 1
11334561 10.1021/jm000363+ Sodium-dependent serotonin transporter 1
11334561 10.1021/jm000363+ Norepinephrine transporter 1
11334561 10.1021/jm000363+ Monoamine transporters; serotonin & dopamine 1
11334561 10.1021/jm000363+ Monoamine transporters; Norepininephrine & dopamine 1

Data from ChEMBL 36 via Core Engine