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Compound Detail

CHEMBL103852

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CC1(C)C=C(N2CCCCC2=O)c2cc(C(F)(F)F)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103852
Phase Preclinical
Structure Type MOL
InChI Key ZEZJGJVSXCNLOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
4.23
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F3NO2
MW 325.33
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 650.0 nM 6.19 Inhibition of spontaneous tone in Guinea pig tracheal spiral strips. 2231602

Literature References

PubMed DOI Target Context # Activities
2231602 10.1021/jm00173a019 Cavia porcellus 2

Data from ChEMBL 36 via Core Engine