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Compound Detail

CHEMBL188237

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O=C(CCCN1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188237
Phase Preclinical
Structure Type MOL
InChI Key ICAYNKLSQSKOJZ-UHFFFAOYSA-N

Known Names

NCI-343513
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

373.4
MW (Da)
4.37
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F2NO2
MW 373.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2D6
CHEMBL289
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2D6 IC50 = 1600.0 nM 5.8 Inhibitory concentration against cytochrome P450 2D6 15481972

Literature References

PubMed DOI Target Context # Activities
15481972 10.1021/jm049934e Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine