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Compound Detail

CHEMBL293583

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COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293583
Phase Preclinical
Structure Type MOL
InChI Key OZUHPVAODZNQKI-XGAFWQRZSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.13
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.68
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O
MW 385.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.64

Activity Summary

Ki 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.1 8.1 8.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.13 6.71 73.7 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.01 7.01 96.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.64 6.64 228.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.57 6.57 267.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.33 6.33 462.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 8.0 nM 8.1 In vitro for its binding affinity for serotonin transporter RB5-HT-T in rat cort... 11459653
Sodium-dependent serotonin transporter Ki = 73.7 nM 7.13 Displacement of [3H]citalopram from human SERT expressed in HEK293 cells 18644726
Sodium-dependent noradrenaline transporter Ki = 96.7 nM 7.01 Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells 18644726
Adrenergic receptor alpha-1 Ki = 228.0 nM 6.64 Binding affinity at Alpha-1 adrenergic receptors on rat cortical membranes by [3... 11459653
5-hydroxytryptamine receptor 1A Ki = 267.0 nM 6.57 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane 18644726
Sodium-dependent dopamine transporter Ki = 462.0 nM 6.33 Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells 18644726
Sodium-dependent serotonin transporter Ki = 518.0 nM 6.29 Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells 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