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Compound Detail

CHEMBL1173607

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Clc1ccc([C@@H]2CCNC[C@@]23CCCOC3)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173607
Phase Preclinical
Structure Type MOL
InChI Key FOZZHOLQHJQMRY-SWLSCSKDSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
3.87
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19Cl2NO
MW 300.23
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.49

Activity Summary

Ki 6 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.5 9.5 0.3 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.4 8.4 4.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.9 7.9 12.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.3162 nM 9.5 Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in... 20527970
Sodium-dependent serotonin transporter Ki = 0.3162 nM 9.5 Displacement of [3H]citalopram from human recombinant SERT scintillation proximi... 21550808
Sodium-dependent noradrenaline transporter Ki = 3.981 nM 8.4 Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in ... 20527970
Sodium-dependent noradrenaline transporter Ki = 3.981 nM 8.4 Displacement of [3H]nisoxetine from human recombinant NET by scintillation proxi... 21550808
Sodium-dependent dopamine transporter Ki = 12.59 nM 7.9 Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in p... 20527970
Sodium-dependent dopamine transporter Ki = 12.59 nM 7.9 Displacement of [3H]WIN-35428 from human recombinant DAT by scintillation proxim... 21550808

Literature References

PubMed DOI Target Context # Activities
20527970 10.1021/jm100481d Sodium-dependent dopamine transporter 1
20527970 10.1021/jm100481d Sodium-dependent noradrenaline transporter 1
20527970 10.1021/jm100481d Sodium-dependent serotonin transporter 1
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent serotonin transporter 1
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent noradrenaline transporter 1
21550808 10.1016/j.bmc.2011.04.032 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine