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Compound Detail

CHEMBL571308

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COc1cc2c(cc1OC)C1CC(NCCF)C(CC(C)C)CN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571308
Phase Preclinical
Structure Type MOL
InChI Key YMERYCTWSIREBR-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.60
ALogP
4
HBA
1
HBD
33.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H33FN2O2
MW 364.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.61

Activity Summary

Ki 6 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4828
 Ki 8.06 7.1833 8.6 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 8.63 nM 8.06 Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates 19632829
Synaptic vesicular amine transporter Ki = 9.21 nM 8.04 Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal membrane homogen... 19632829
Synaptic vesicular amine transporter Ki = 28.0 nM 7.55 Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal membrane homogen... 19632829
Synaptic vesicular amine transporter Ki = 226.0 nM 6.65 Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal membrane homogen... 19632829
Synaptic vesicular amine transporter Ki = 230.0 nM 6.64 Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates 19632829
Synaptic vesicular amine transporter Ki = 686.0 nM 6.16 Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates 19632829

Literature References

PubMed DOI Target Context # Activities
19632829 10.1016/j.bmcl.2009.07.048 Synaptic vesicular amine transporter 6

Data from ChEMBL 36 via Core Engine