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Compound Detail

CHEMBL433340

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C[C@@H]1CN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H](C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL433340
Phase Preclinical
Structure Type MOL
InChI Key TWUIGSXFXJPBFN-IAGOWNOFSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
4.18
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F2N3
MW 359.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

Ki 7 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.11 7.095 77.1 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.91 6.91 124.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.88 4.88 13100.0 2
Norepinephrine transporter
CHEMBL304
 Ki 4.77 4.77 16900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 77.1 nM 7.11 Binding affinity against dopamine transporter was determined by the displacement... 12801223
Sodium-dependent dopamine transporter Ki = 83.2 nM 7.08 Binding affinity at Dopamine transporter by displacing [3H]WIN-35428 from rat ca... 11720867
Sigma non-opioid intracellular receptor 1 Ki = 124.0 nM 6.91 Binding affinity against Sigma receptor type 1 was determined by the displacemen... 12801223
Sodium-dependent serotonin transporter Ki = 13100.0 nM 4.88 Binding affinity against serotonin transporter by displacement of [3H]citalopram... 12801223
Sodium-dependent serotonin transporter Ki = 13100.0 nM 4.88 Binding affinity at Serotonin transporter using [3H]citalopram as radioligand fr... 11720867
Norepinephrine transporter Ki = 16900.0 nM 4.77 Displacement of [3H]nisoxetine from rat brain norepinephrine transporter 12801223
Norepinephrine transporter Ki = 16900.0 nM 4.77 Binding affinity at norepinephrine transporter using [3H]nisoxetine as radioliga... 11720867

Literature References

PubMed DOI Target Context # Activities
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