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Compound Detail

CHEMBL86830

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C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1CCc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86830
Phase Preclinical
Structure Type MOL
InChI Key YMLWABRCWIGFAK-FGZHOGPDSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

532.5
MW (Da)
7.44
ALogP
3
HBA
0
HBD
9.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33Cl2F2N3
MW 532.51
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.08

Activity Summary

Ki 6 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.49 7.49 32.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.88 6.815 131.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.93 5.93 1170.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.37 5.365 4300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 32.5 nM 7.49 Binding affinity against Sigma receptor type 1 was determined by the displacemen... 12801223
Sodium-dependent dopamine transporter Ki = 131.0 nM 6.88 Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat ca... 11720867
Sodium-dependent dopamine transporter Ki = 180.0 nM 6.75 Binding affinity against dopamine transporter was determined by the displacement... 12801223
Sigma non-opioid intracellular receptor 1 Ki = 1170.0 nM 5.93 Binding affinity against sSigma receptor type 2 was determined by the displaceme... 12801223
Sodium-dependent serotonin transporter Ki = 4300.0 nM 5.37 Binding affinity at Serotonin transporter using [3H]citalopram as radioligand fr... 11720867
Sodium-dependent serotonin transporter Ki = 4350.0 nM 5.36 Binding affinity against serotonin transporter by displacement of [3H]citalopram... 12801223

Literature References

PubMed DOI Target Context # Activities
12801223 10.1021/jm030008u Sigma non-opioid intracellular receptor 1 2
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 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