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Compound Detail

CHEMBL2016832

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

Basic Information

ChEMBL ID CHEMBL2016832
Phase Preclinical
Structure Type MOL
InChI Key KJGJLNNNAVSNHT-IVWIPMLYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.60
ALogP
4
HBA
1
HBD
51.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO3
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.91 4.91 12310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 12310.0 nM 4.91 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 Unchecked 7
22494616 10.1016/j.bmcl.2012.03.080 NON-PROTEIN TARGET 1
22494616 10.1016/j.bmcl.2012.03.080 ADMET 1

Data from ChEMBL 36 via Core Engine