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Compound Detail

CHEMBL8674

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CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(I)c1O

Basic Information

ChEMBL ID CHEMBL8674
Phase Preclinical
Structure Type MOL
InChI Key CANPFCFJURGKAX-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.2
MW (Da)
2.22
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21IN2O3
MW 404.25
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.78

Activity Summary

Ki 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
Ki 7.52 7.52 30.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 30.3 nM 7.52 Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane 2966245

Literature References

PubMed DOI Target Context # Activities
2966245 10.1021/jm00400a027 D(2) dopamine receptor 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine