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Compound Detail

CHEMBL1410653

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C[C@H](NC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1410653
Phase Preclinical
Structure Type MOL
InChI Key XNNRBQQBTSJBHG-INIZCTEOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
1.74
ALogP
7
HBA
3
HBD
139.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O6
MW 464.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.55 5.065 2800.0 2
H9c2
CHEMBL614576
 IC50 4.71 4.71 19366.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2800.0 nM 5.55 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 19366.0 nM 4.71 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 26200.0 nM 4.58 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine