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Compound Detail

CHEMBL55505

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N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55505
Phase Preclinical
Structure Type MOL
InChI Key LOEPSYRVNXADMM-XUTJKUGGSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

355.5
MW (Da)
5.12
ALogP
2
HBA
1
HBD
42.8
PSA (Ų)
0.69
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3
MW 355.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

Ki 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.0 8.0 10.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.06 7.06 88.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.04 6.79 90.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.74 6.74 184.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.51 6.51 309.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.6 5.6 2530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 10.0 nM 8.0 In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cort... 11459653
Adrenergic receptor alpha-1 Ki = 88.0 nM 7.06 Binding affinity at Alpha-1 adrenergic receptors on rat cortical membranes by [3... 11459653
Sodium-dependent serotonin transporter Ki = 90.7 nM 7.04 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells 18644726
Sodium-dependent noradrenaline transporter Ki = 184.0 nM 6.74 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells 18644726
Sodium-dependent serotonin transporter Ki = 286.0 nM 6.54 Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells 18644726
Sodium-dependent dopamine transporter Ki = 309.0 nM 6.51 Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells 18644726
5-hydroxytryptamine receptor 1A Ki = 2530.0 nM 5.6 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane 18644726

Literature References

PubMed DOI Target Context # Activities
18644726 10.1016/j.bmcl.2008.06.077 Sodium-dependent serotonin transporter 3
11459653 10.1016/s0960-894x(01)00334-1 Sodium-dependent serotonin transporter 1
11459653 10.1016/s0960-894x(01)00334-1 5-hydroxytryptamine receptor 1A 1
11459653 10.1016/s0960-894x(01)00334-1 Adrenergic receptor alpha-1 1
18644726 10.1016/j.bmcl.2008.06.077 5-hydroxytryptamine receptor 1A 1
18644726 10.1016/j.bmcl.2008.06.077 Sodium-dependent noradrenaline transporter 1
18644726 10.1016/j.bmcl.2008.06.077 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine