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Compound Detail

CHEMBL2112760

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C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112760
Phase Preclinical
Structure Type MOL
InChI Key QDBZAAWPKCEIBY-ROUUACIJSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

335.5
MW (Da)
4.21
ALogP
3
HBA
0
HBD
11.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29N3
MW 335.50
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.56

Activity Summary

Ki 5 meas. best 6.64
IC50 4 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.64 6.64 230.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.61 6.47 244.0 2
Sigma 2 receptor
CHEMBL613288
 IC50 6.53 6.53 294.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.43 6.43 373.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.36 6.36 436.0 1
Unchecked
CHEMBL612545
 Ki 6.26 6.26 552.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.05 6.05 897.0 1
Norepinephrine transporter
CHEMBL304
 Ki 5.03 5.03 9370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 230.0 nM 6.64 The compound was tested for binding affinity of Sigma opioid receptor type 2 in ... 10543888
Sodium-dependent dopamine transporter IC50 = 244.0 nM 6.61 Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transport... 9435903
Sigma 2 receptor IC50 = 294.0 nM 6.53 Binding affinity was evaluated using [3H]-DTG binding to sigma-2 receptor from r... 9435903
Sodium-dependent serotonin transporter Ki = 373.0 nM 6.43 Binding affinity against Serotonin transporter in male Sprague-Dawley rats using... 10543888
Sodium-dependent dopamine transporter Ki = 436.0 nM 6.36 Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand 10543888
Sodium-dependent dopamine transporter IC50 = 472.0 nM 6.33 Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand 10543888
Unchecked Ki = 552.0 nM 6.26 Binding affinity of Sigma opioid receptor type 1 in Guinea pig brain membranes u... 10543888
Sigma non-opioid intracellular receptor 1 IC50 = 897.0 nM 6.05 Binding affinity was evaluated using [3H]pentazocine binding to sigma-1 receptor... 9435903
Norepinephrine transporter Ki = 9370.0 nM 5.03 The compound was tested for binding affinity nisoxatine ligand 10543888

Literature References

PubMed DOI Target Context # Activities
10543888 10.1021/jm9902943 Sodium-dependent dopamine transporter 2
9435903 10.1021/jm9705519 Sodium-dependent dopamine transporter 1
9435903 10.1021/jm9705519 Sigma non-opioid intracellular receptor 1 1
9435903 10.1021/jm9705519 Sigma 2 receptor 1
10543888 10.1021/jm9902943 Sodium-dependent serotonin transporter 1
10543888 10.1021/jm9902943 Norepinephrine transporter 1
10543888 10.1021/jm9902943 Unchecked 1
10543888 10.1021/jm9902943 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine