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Compound Detail

CHEMBL272202

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C=C(C[n+]1ccc(-c2cccc(O)c2)cc1)c1ccc(I)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272202
Phase Preclinical
Structure Type MOL
InChI Key STFUBMUCFNDYQP-UHFFFAOYSA-N
Parent Compound CHEMBL1182910
Active Moiety CHEMBL1182910
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.3
MW (Da)
4.66
ALogP
1
HBA
1
HBD
24.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17BrINO
MW 494.17
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.22

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptic vesicular amine transporter
CHEMBL4271
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptic vesicular amine transporter Ki = 400.0 nM 6.4 Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts 18220329

Literature References

PubMed DOI Target Context # Activities
18220329 10.1021/jm070875p Synaptic vesicular amine transporter 2

Data from ChEMBL 36 via Core Engine