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Compound Detail

CHEMBL314006

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CC(C)(C)/N=C(\S)C1c2cc(C#N)ccc2OC(C)(C)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314006
Phase Preclinical
Structure Type MOL
InChI Key JLFGSDRDAPXAIO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.30
ALogP
4
HBA
2
HBD
65.6
PSA (Ų)
0.47
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 C17H22N2O2S
MW 318.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.25

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 11100.0 nM 4.96 Inhibition of spontaneous tone in guinea pig tracheal spirals 1875351

Literature References

PubMed DOI Target Context # Activities
1875351 10.1021/jm00112a037 Cavia porcellus 4

Data from ChEMBL 36 via Core Engine