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Compound Detail

CHEMBL364665

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COC(=O)C1C(c2ccc(Br)c(I)c2)CC2CCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364665
Phase Preclinical
Structure Type MOL
InChI Key FLRKODJHXZSQQX-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.1
MW (Da)
3.79
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19BrINO2
MW 464.14
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.46

Activity Summary

Ki 2 meas. best 8.94
IC50 1 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.68 9.68 0.2 1
Unchecked
CHEMBL612545
 Ki 8.94 8.46 1.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.21 nM 9.68 Binding affinity of compound towards dopamine transporter determined using [3H]W... 15828814
Unchecked Ki = 1.14 nM 8.94 Binding affinity towards serotonin transporter determined using [3H]paroxetine a... 15828814
Unchecked Ki = 10.4 nM 7.98 Binding affinity towards norepinephrine transporter determined using [3H]nisoxet... 15828814

Literature References

PubMed DOI Target Context # Activities
15828814 10.1021/jm040185a Unchecked 3

Data from ChEMBL 36 via Core Engine