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Compound Detail

CHEMBL420659

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CC1(C)Oc2cc(C(F)(F)F)ccc2[C@@H](N2CCCCC2=O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420659
Phase Preclinical
Structure Type MOL
InChI Key QCGKKULAFGMGAV-CABCVRRESA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.29
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.85
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 C17H20F3NO3
MW 343.35
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.27

Activity Summary

IC50 3 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 6.44 5.84 360.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 360.0 nM 6.44 Inhibition of spontaneous tone in Guinea pig tracheal spiral strips. 2231602
Cavia porcellus IC50 = 660.0 nM 6.18 Inhibition of spontaneous tone in Guinea pig tracheal spiral strips. 2231602
Cavia porcellus IC50 = 12560.0 nM 4.9 Inhibition of spontaneous tone in Guinea pig tracheal spiral strips. 2231602

Literature References

PubMed DOI Target Context # Activities
2231602 10.1021/jm00173a019 Cavia porcellus 6

Data from ChEMBL 36 via Core Engine