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Compound Detail

CHEMBL2016948

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Cc1ccc(C(/C=C/c2ccc(Cl)c(Cl)c2)=N/O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016948
Phase Preclinical
Structure Type MOL
InChI Key UZRDAKVKRANJOY-UKFLXVOXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.2
MW (Da)
5.19
ALogP
2
HBA
1
HBD
32.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13Cl2NO
MW 306.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.2 5.2 6340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6340.0 nM 5.2 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