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Compound Detail

CHEMBL81525

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COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81525
Phase Preclinical
Structure Type MOL
InChI Key PRQICMQRAXJOCP-UHFFFAOYSA-N
5
Targets
25
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

279.8
MW (Da)
2.74
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.85
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 C15H18ClNO2
MW 279.77
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.80

Activity Summary

IC50 17 meas. best 9.21
Ki 8 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.42 8.87 0.4 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 9.21 8.93 0.6 5
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.85 8.85 1.4 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.79 8.79 1.6 1
Norepinephrine transporter
CHEMBL304
 Ki 8.51 8.495 3.1 4
Norepinephrine transporter
CHEMBL304
 IC50 8.38 8.292 4.1 5
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 8.38 7.914 4.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.38 nM 9.42 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter Ki = 0.38 nM 9.42 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Sodium-dependent dopamine transporter IC50 = 0.62 nM 9.21 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Sodium-dependent dopamine transporter IC50 = 0.62 nM 9.21 In vitro inhibitory activity against radioligand [3H]-WN 35,428 binding to dopam... 9397165
Sodium-dependent dopamine transporter IC50 = 0.62 nM 9.21 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Sodium-dependent dopamine transporter IC50 = 1.43 nM 8.85 Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 8464040
Sodium-dependent serotonin transporter IC50 = 1.63 nM 8.79 Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus... 8464040
Sodium-dependent dopamine transporter IC50 = 3.1 nM 8.51 Displacement of 0.5 nM [3H]WIN-35248 from Dopamine transporter 11078197
Sodium-dependent dopamine transporter IC50 = 3.1 nM 8.51 Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter 15916437
Norepinephrine transporter Ki = 3.1 nM 8.51 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter Ki = 3.1 nM 8.51 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Norepinephrine transporter Ki = 3.28 nM 8.48 Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat cere... 15916437
Norepinephrine transporter Ki = 3.28 nM 8.48 Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter 11078197
Norepinephrine transporter IC50 = 4.13 nM 8.38 In vitro inhibitory activity against radioligand [3H]-nisoxatine binding to nore... 9397165
Sodium-dependent serotonin transporter IC50 = 4.13 nM 8.38 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter IC50 = 4.13 nM 8.38 Inhibition of [3H]paroxetine binding to rat cortex serotonin transporter 15916437
Sodium-dependent serotonin transporter Ki = 4.8 nM 8.32 Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter 11078197
Sodium-dependent serotonin transporter Ki = 4.8 nM 8.32 Displacement of [3H]paroxetine from serotonin transporter (5-HT) of rat cerebral... 15916437
Norepinephrine transporter IC50 = 5.14 nM 8.29 Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter 11078197
Norepinephrine transporter IC50 = 5.41 nM 8.27 Inhibition of [3H]nisoxetine binding to rat cerebral cortex norepinephrine trans... 15916437

Literature References

PubMed DOI Target Context # Activities
11078197 10.1016/s0960-894x(00)00480-7 Norepinephrine transporter 4
11078197 10.1016/s0960-894x(00)00480-7 Sodium-dependent serotonin transporter 4
15916437 10.1021/jm058164j Norepinephrine transporter 4
15916437 10.1021/jm058164j Sodium-dependent serotonin transporter 4
11078197 10.1016/s0960-894x(00)00480-7 Sodium-dependent dopamine transporter 2
15916437 10.1021/jm058164j Sodium-dependent dopamine transporter 2
8464040 10.1021/jm00059a010 Sodium-dependent dopamine transporter 1
8464040 10.1021/jm00059a010 Sodium-dependent serotonin transporter 1
8464040 10.1021/jm00059a010 Unchecked 1
9397165 10.1021/jm970492z Sodium-dependent dopamine transporter 1
9397165 10.1021/jm970492z Norepinephrine transporter 1
9397165 10.1021/jm970492z Sodium-dependent serotonin transporter 1
9397165 10.1021/jm970492z Monoamine transporters; Norepininephrine & dopamine 1
9397165 10.1021/jm970492z Monoamine transporters; serotonin & dopamine 1

Data from ChEMBL 36 via Core Engine