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Compound Detail

CHEMBL1404434

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CC(=O)Oc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1404434
Phase Preclinical
Structure Type MOL
InChI Key OCHXSSLAIUTWPH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
-0.44
ALogP
12
HBA
1
HBD
166.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O9
MW 433.37
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.29 4.895 5130.0 2
H9c2
CHEMBL614576
 IC50 5.2 5.2 6287.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5130.0 nM 5.29 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
H9c2 IC50 = 6287.0 nM 5.2 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 31750.0 nM 4.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine