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Compound Detail

CHEMBL298580

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CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298580
Phase Preclinical
Structure Type MOL
InChI Key ZGCYMNJHHKQEGA-SNIUIWFXSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
5.73
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2O
MW 378.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.50

Activity Summary

IC50 9 meas. best 8.89
Ki 4 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.89 8.89 1.3 3
Norepinephrine transporter
CHEMBL304
 Ki 6.66 6.59 220.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.66 6.59 220.0 2
Norepinephrine transporter
CHEMBL304
 IC50 6.3 6.0733 504.0 3
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.3 5.8467 504.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.28 nM 8.89 Inhibitory concentration required to inhibit dopamine transporter DAT was determ... 14711303
Sodium-dependent dopamine transporter IC50 = 1.28 nM 8.89 Binding affinity towards dopamine transporter was determined using DA[3H]WIN-354... 7658431
Sodium-dependent dopamine transporter IC50 = 1.28 nM 8.89 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Norepinephrine transporter Ki = 220.0 nM 6.66 Binding affinity towards norepinephrine transporter was determined using [3H]nis... 14711303
Sodium-dependent serotonin transporter Ki = 220.0 nM 6.66 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Sodium-dependent serotonin transporter Ki = 305.0 nM 6.52 Binding affinity towards serotonin transporter 5-HTT was determined using [3H]pa... 14711303
Norepinephrine transporter Ki = 304.0 nM 6.52 Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... 12723940
Sodium-dependent serotonin transporter IC50 = 504.0 nM 6.3 Inhibitory concentration required to inhibit serotonin transporter 5-HTT was det... 14711303
Norepinephrine transporter IC50 = 504.0 nM 6.3 Binding affinity towards Norepinephrine transporter was determined using NE[3H]N... 7658431
Norepinephrine transporter IC50 = 504.0 nM 6.3 Inhibition of [3H]nisoxetine binding at norepinephrine transporter 12723940
Norepinephrine transporter IC50 = 2420.0 nM 5.62 Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine r... 14711303
Sodium-dependent serotonin transporter IC50 = 2420.0 nM 5.62 Binding affinity towards Serotonin transporter was determined using 5-HT [3H]par... 7658431
Sodium-dependent serotonin transporter IC50 = 2420.0 nM 5.62 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940

Literature References

PubMed DOI Target Context # Activities
14711303 10.1021/jm030453p Mus musculus 14
14711303 10.1021/jm030453p Rattus norvegicus 4
14711303 10.1021/jm030453p Norepinephrine transporter 2
14711303 10.1021/jm030453p Sodium-dependent serotonin transporter 2
12723940 10.1021/jm030092d Sodium-dependent serotonin transporter 2
12723940 10.1021/jm030092d Norepinephrine transporter 2
14711303 10.1021/jm030453p Sodium-dependent dopamine transporter 1
7658431 10.1021/jm00018a004 Sodium-dependent dopamine transporter 1
7658431 10.1021/jm00018a004 Norepinephrine transporter 1
7658431 10.1021/jm00018a004 Sodium-dependent serotonin transporter 1
7658431 10.1021/jm00018a004 Unchecked 1
7658431 10.1021/jm00018a004 Monoamine transporters; serotonin & dopamine 1
12723940 10.1021/jm030092d Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine