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Compound Detail

CHEMBL1557027

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COC(=O)c1ccc(N)c(NC=C2C(=O)CC(C)(C)CC2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1557027
Phase Preclinical
Structure Type MOL
InChI Key IZAUGQNVFPDUGQ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.31
ALogP
6
HBA
2
HBD
98.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O4
MW 316.36
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.68

Activity Summary

IC50 5 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.19 5.19 6509.0 1
Unchecked
CHEMBL612545
 IC50 5.12 4.845 7630.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 6509.0 nM 5.19 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7630.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 10847.0 nM 4.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 11900.0 nM 4.92 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 41400.0 nM 4.38 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine