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Compound Detail

CHEMBL2310929

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COC(=O)C1C2CC[C@H](C[C@H]1c1ccc(Br)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2310929
Phase Preclinical
Structure Type MOL
InChI Key HNVGNUVAMRLMSG-DNDYEEKYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.2
MW (Da)
3.19
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20BrNO2
MW 338.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.50

Activity Summary

IC50 5 meas. best 8.77
Ki 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.02 9.02 1.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.77 8.76 1.7 3
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.97 7.97 10.6 1
Norepinephrine transporter
CHEMBL304
 Ki 7.64 7.64 23.0 1
Norepinephrine transporter
CHEMBL304
 IC50 7.43 7.43 37.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.96 nM 9.02 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 1.69 nM 8.77 Inhibition of [3H]WIN-35428 binding at dopamine transporter was determined 12723940
Sodium-dependent dopamine transporter IC50 = 1.69 nM 8.77 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935
Sodium-dependent dopamine transporter IC50 = 1.81 nM 8.74 Affinity against cocaine binding site of dopamine transporter in rat striatum us... 1895292
Sodium-dependent serotonin transporter IC50 = 10.6 nM 7.97 Inhibition of [3H]paroxetine binding at serotonin transporter was determined 12723940
Norepinephrine transporter Ki = 23.0 nM 7.64 Affinity for norepinephrine transporter determined by [3H]nisoxetine displacemen... 12723940
Norepinephrine transporter IC50 = 37.4 nM 7.43 Inhibition of [3H]nisoxetine binding at norepinephrine transporter 12723940

Literature References

PubMed DOI Target Context # Activities
12723940 10.1021/jm030092d Sodium-dependent serotonin transporter 2
12723940 10.1021/jm030092d Norepinephrine transporter 2
1895292 10.1021/jm00113a008 Sodium-dependent dopamine transporter 1
12723940 10.1021/jm030092d Sodium-dependent dopamine transporter 1
8071935 10.1021/jm00044a007 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine