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Compound Detail

CHEMBL223594

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COC(=O)NC1=NN(c2ccccc2)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223594
Phase Preclinical
Structure Type MOL
InChI Key KYKGVIQGQUNPEW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

233.2
MW (Da)
1.09
ALogP
4
HBA
1
HBD
71.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11N3O3
MW 233.23
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ScN2a
CHEMBL613872
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.3 6.3 501.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ScN2a IC50 = 6.0 nM 8.22 Antiprion activity in ScN2a cells assessed as inhibition of protease-resistant p... 17850126
NON-PROTEIN TARGET IC50 = 501.0 nM 6.3 Antiprion activity in F3 cells assessed as inhibition of protease-resistant prio... 17850126

Literature References

PubMed DOI Target Context # Activities
17850126 10.1021/jm070688r ScN2a 2
17850126 10.1021/jm070688r NON-PROTEIN TARGET 1
17850126 10.1021/jm070688r NB69 1
17850126 10.1021/jm070688r ADMET 1

Data from ChEMBL 36 via Core Engine