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Compound Detail

CHEMBL1714625

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COC(=O)c1ccc2c(O)nc(COC(=O)c3[nH]c(C)c(C(C)=O)c3C)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1714625
Phase Preclinical
Structure Type MOL
InChI Key FKYQLMKBCNQSMZ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.63
ALogP
8
HBA
2
HBD
131.5
PSA (Ų)
0.50
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 C20H19N3O6
MW 397.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

IC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.28 5.16 5290.0 2
H9c2
CHEMBL614576
 IC50 5.15 5.15 7054.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5290.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 7054.0 nM 5.15 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 9120.0 nM 5.04 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine