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Compound Detail

CHEMBL1553364

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COc1ccccc1NC(=O)COc1cccc2c1CCNC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1553364
Phase Preclinical
Structure Type MOL
InChI Key HTGXPFJLSZFOHK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.00
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O4
MW 326.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.06 5.06 8695.0 1
Unchecked
CHEMBL612545
 IC50 4.54 4.54 28760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 8695.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 28760.0 nM 4.54 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine