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Compound Detail

CHEMBL1973773

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CC1(C)CC(=O)C(=CNc2ncccc2/N=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1973773
Phase Preclinical
Structure Type MOL
InChI Key YGTGBEGYPKQUJU-BRJLIKDPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.24
ALogP
7
HBA
2
HBD
108.7
PSA (Ų)
0.44
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 C23H27N3O4
MW 409.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.73

Activity Summary

EC50 1 meas. best 5.78
IC50 1 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-galactosidase
CHEMBL1293264
 IC50 5.91 5.91 1230.0 1
Beta-galactosidase
CHEMBL1293264
 EC50 5.78 5.78 1665.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-galactosidase IC50 = 1230.0 nM 5.91 PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzym... -
Beta-galactosidase EC50 = 1665.0 nM 5.78 PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... -

Data from ChEMBL 36 via Core Engine