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Compound Detail

CHEMBL192564

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

Basic Information

ChEMBL ID CHEMBL192564
Phase Preclinical
Structure Type MOL
InChI Key BPVNLZVHXOKPAU-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.7
MW (Da)
3.68
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.54
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 C16H19ClINO2
MW 419.69
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.18

Activity Summary

Ki 2 meas. best 8.86
IC50 1 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.39 9.39 0.4 1
Unchecked
CHEMBL612545
 Ki 8.86 8.34 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.41 nM 9.39 Binding affinity of compound towards dopamine transporter determined using [3H]W... 15828814
Unchecked Ki = 1.39 nM 8.86 Binding affinity towards serotonin transporter determined using [3H]paroxetine a... 15828814
Unchecked Ki = 15.1 nM 7.82 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