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Compound Detail

CHEMBL303967

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CN(C)/C(=N/C#N)C1=CC(C)(C)Oc2ccc(OC(F)(F)F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303967
Phase Preclinical
Structure Type MOL
InChI Key IEWMKTHGXMKEFI-KGENOOAVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
3.58
ALogP
4
HBA
0
HBD
57.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16F3N3O2
MW 339.32
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.14

Activity Summary

EC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 6.39 6.39 407.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 407.38 nM 6.39 Inhibition of spontaneous tone in guinea pig trachaelis -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80551-5 Rattus norvegicus 2
- 10.1016/S0960-894X(01)80551-5 Cavia porcellus 2

Data from ChEMBL 36 via Core Engine