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Compound Detail

CHEMBL3209968

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CC(=N)/C(C#N)=C(/O)COC(=O)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3209968
Phase Preclinical
Structure Type MOL
InChI Key BOLBNCPHFZQFIR-TTZMRQBOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
1.61
ALogP
6
HBA
2
HBD
107.1
PSA (Ų)
0.36
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 C12H11N3O3
MW 245.24
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.94 5.94 1140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1140.0 nM 5.94 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine