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Compound Detail

CHEMBL67213

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COc1ccc(Cn2cc[nH]c2=S)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67213
Phase Preclinical
Structure Type MOL
InChI Key FGKLPQMKEMNVAK-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
3.62
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11F3N2OS
MW 288.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.28

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
7783140 10.1021/jm00012a008 Dopamine beta-hydroxylase 1
2296023 10.1021/jm00163a045 Dopamine beta-hydroxylase 1
9435905 10.1021/jm970488n Dopamine beta-hydroxylase 1
3820219 10.1021/jm00386a008 Dopamine beta-hydroxylase 1

Data from ChEMBL 36 via Core Engine