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Compound Detail

CHEMBL313179

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C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313179
Phase Preclinical
Structure Type MOL
InChI Key BJZUXYGUBISHCC-JWQCQUIFSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
6.52
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37F2N3
MW 477.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.93

Activity Summary

Ki 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.96 7.96 11.1 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.75 7.695 17.6 2
Sigma 2 receptor
CHEMBL613288
 Ki 7.73 7.73 18.6 1
Norepinephrine transporter
CHEMBL304
 Ki 5.99 5.99 1020.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.67 5.67 2130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 11.1 nM 7.96 Binding affinity against Sigma receptor type 1 was determined by the displacemen... 12801223
Sodium-dependent dopamine transporter Ki = 17.6 nM 7.75 Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat ca... 11720867
Sigma 2 receptor Ki = 18.6 nM 7.73 Binding affinity against Sigma receptor type 2 was determined by the displacemen... 12801223
Sodium-dependent dopamine transporter Ki = 22.8 nM 7.64 Binding affinity against dopamine transporter was determined by the displacement... 12801223
Norepinephrine transporter Ki = 1020.0 nM 5.99 Displacement of [3H]nisoxetine from rat brain norepinephrine transporter 12801223
Norepinephrine transporter Ki = 1020.0 nM 5.99 Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioliga... 11720867
Sodium-dependent serotonin transporter Ki = 2130.0 nM 5.67 Binding affinity against serotonin transporter by displacement of [3H]citalopram... 12801223
Sodium-dependent serotonin transporter Ki = 2130.0 nM 5.67 Binding affinity at Serotonin transporter using [3H]citalopram as radioligand fr... 11720867

Literature References

PubMed DOI Target Context # Activities
11720867 10.1016/s0960-894x(01)00662-x Mus musculus 7
12801223 10.1021/jm030008u Sodium-dependent dopamine transporter 1
12801223 10.1021/jm030008u Sodium-dependent serotonin transporter 1
12801223 10.1021/jm030008u Norepinephrine transporter 1
12801223 10.1021/jm030008u Monoamine transporters; serotonin & dopamine 1
12801223 10.1021/jm030008u Monoamine transporters; Norepininephrine & dopamine 1
12801223 10.1021/jm030008u Sigma non-opioid intracellular receptor 1 1
12801223 10.1021/jm030008u Sigma 2 receptor 1
12801223 10.1021/jm030008u Unchecked 1
12801223 10.1021/jm030008u No relevant target 1
11720867 10.1016/s0960-894x(01)00662-x Sodium-dependent dopamine transporter 1
11720867 10.1016/s0960-894x(01)00662-x Sodium-dependent serotonin transporter 1
11720867 10.1016/s0960-894x(01)00662-x Norepinephrine transporter 1
11720867 10.1016/s0960-894x(01)00662-x Monoamine transporters; serotonin & dopamine 1
11720867 10.1016/s0960-894x(01)00662-x Monoamine transporters; Norepinephrine & dopamine 1

Data from ChEMBL 36 via Core Engine