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Compound Detail

CHEMBL320187

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CC1(C)Oc2ccncc2[C@@H](n2ccccc2=O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL320187
Phase Preclinical
Structure Type MOL
InChI Key UZXOOPYCGZMNJV-KGLIPLIRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
1.36
ALogP
5
HBA
1
HBD
64.3
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 C15H16N2O3
MW 272.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 5100.0 nM 5.29 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