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Compound Detail

CHEMBL362986

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

Basic Information

ChEMBL ID CHEMBL362986
Phase Preclinical
Structure Type MOL
InChI Key UWYWQPVLTBLACL-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.1
MW (Da)
3.95
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.68
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 C16H19Br2NO2
MW 417.14
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.55

Activity Summary

Ki 2 meas. best 9.15
IC50 1 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.57 9.57 0.3 1
Unchecked
CHEMBL612545
 Ki 9.15 8.85 0.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.27 nM 9.57 Binding affinity of compound towards dopamine transporter determined using [3H]W... 15828814
Unchecked Ki = 0.71 nM 9.15 Binding affinity towards serotonin transporter determined using [3H]paroxetine a... 15828814
Unchecked Ki = 2.8 nM 8.55 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