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Compound Detail

CHEMBL2016829

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COc1ccc(C(/C=C/c2ccc(F)cc2)=N/O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016829
Phase Preclinical
Structure Type MOL
InChI Key KIXNZOQNTLWQCF-KOWFSFSHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
3.73
ALogP
3
HBA
1
HBD
41.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14FNO2
MW 271.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.96 4.96 10950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10950.0 nM 4.96 Immunosuppressive activity in anti-CD3/anti-CD8 co-stimulated Balb/c mouse lymph... 22494616

Literature References

PubMed DOI Target Context # Activities
22494616 10.1016/j.bmcl.2012.03.080 NON-PROTEIN TARGET 1
22494616 10.1016/j.bmcl.2012.03.080 ADMET 1
22494616 10.1016/j.bmcl.2012.03.080 Unchecked 1

Data from ChEMBL 36 via Core Engine