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Compound Detail

CHEMBL2016833

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COc1ccc(C(/C=C/c2ccc(Cl)cc2Cl)=N/O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2016833
Phase Preclinical
Structure Type MOL
InChI Key IZFQQSCAAIEEOF-UKFLXVOXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.2
MW (Da)
4.89
ALogP
3
HBA
1
HBD
41.8
PSA (Ų)
0.49
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 C16H13Cl2NO2
MW 322.19
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.95 4.95 11180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 11180.0 nM 4.95 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