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Compound Detail

CHEMBL316342

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COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316342
Phase Preclinical
Structure Type MOL
InChI Key DHXANQGCRAVCSQ-UHFFFAOYSA-N
4
Targets
21
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.2
MW (Da)
3.82
ALogP
3
HBA
0
HBD
35.5
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 C15H16Cl2O3
MW 315.20
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.46

Activity Summary

IC50 21 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL5032
 IC50 8.64 8.5075 2.3 4
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.63 8.1117 2.3 6
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.33 7.523 4.7 10
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.01 8.01 9.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 2.3 nM 8.64 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent dopamine transporter IC50 = 2.34 nM 8.63 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 3.1 nM 8.51 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent dopamine transporter IC50 = 3.08 nM 8.51 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 3.27 nM 8.48 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 3.4 nM 8.47 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent dopamine transporter IC50 = 3.35 nM 8.47 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 3.9 nM 8.41 Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus ... 10206550
Sodium-dependent serotonin transporter IC50 = 4.7 nM 8.33 Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... 10206550
Sodium-dependent serotonin transporter IC50 = 4.67 nM 8.33 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent serotonin transporter IC50 = 6.5 nM 8.19 Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... 10206550
Sodium-dependent serotonin transporter IC50 = 6.52 nM 8.19 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent dopamine transporter IC50 = 9.772 nM 8.01 Displacement of [3H]WIN35428 from rat cloned striatal DAT receptor 22300887
Sodium-dependent serotonin transporter IC50 = 30.3 nM 7.52 Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... 10206550
Sodium-dependent serotonin transporter IC50 = 31.0 nM 7.51 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent dopamine transporter IC50 = 47.0 nM 7.33 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 56.0 nM 7.25 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent serotonin transporter IC50 = 58.0 nM 7.24 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent serotonin transporter IC50 = 64.5 nM 7.19 Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolg... 10206550
Sodium-dependent serotonin transporter IC50 = 64.5 nM 7.19 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012

Literature References

PubMed DOI Target Context # Activities
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 6
9276012 10.1021/jm9703045 Sodium-dependent serotonin transporter 6
9276012 10.1021/jm9703045 Monoamine transporters; serotonin & dopamine 6
10206550 10.1016/s0960-894x(99)00098-0 Sodium-dependent dopamine transporter 4
10206550 10.1016/s0960-894x(99)00098-0 Sodium-dependent serotonin transporter 4
22300887 10.1016/j.bmc.2012.01.014 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine