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Compound Detail

CHEMBL192329

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c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192329
Phase Preclinical
Structure Type MOL
InChI Key FTHIJNIJEUKTEC-OYRHEFFESA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
4.76
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
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 C21H27N
MW 293.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.35

Activity Summary

Ki 7 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 7.64 6.4186 23.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 23.0 nM 7.64 Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liqu... 19691331
Synaptic vesicular amine transporter Ki = 43.0 nM 7.37 Inhibition of VMAT2-mediated [3H]-dopamine uptake in rat striata isolated synapt... 23993667
Synaptic vesicular amine transporter Ki = 44.0 nM 7.36 Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles 23527317
Synaptic vesicular amine transporter Ki = 2310.0 nM 5.64 Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) o... 16107155
Synaptic vesicular amine transporter Ki = 2310.0 nM 5.64 Displacement of [3H]dihydrotetrabenazine from vesicular monoamine transporter-2 ... 18976906
Synaptic vesicular amine transporter Ki = 2310.0 nM 5.64 Displacement of [3H]DTBZ from VMAT2 dihydrotetrabenazine binding site in rat bra... 19691331
Synaptic vesicular amine transporter Ki = 2310.0 nM 5.64 Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membranes 23527317

Literature References

PubMed DOI Target Context # Activities
19691331 10.1021/jm900770h Synaptic vesicular amine transporter 3
16107155 10.1021/jm0501228 Unchecked 2
23527317 10.1039/c3md20374c Synaptic vesicular amine transporter 2
16107155 10.1021/jm0501228 Neuronal acetylcholine receptor; alpha4/beta2 1
16107155 10.1021/jm0501228 Neuronal acetylcholine receptor subunit alpha-7 1
16107155 10.1021/jm0501228 Synaptic vesicular amine transporter 1
18976906 10.1016/j.bmcl.2008.10.042 Synaptic vesicular amine transporter 1
23993667 10.1016/j.bmc.2013.08.001 Synaptic vesicular amine transporter 1

Data from ChEMBL 36 via Core Engine