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Compound Detail

CHEMBL1311274

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CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1311274
Phase Preclinical
Structure Type MOL
InChI Key WDEYICDCKCAAAB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
2.93
ALogP
9
HBA
1
HBD
104.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O6
MW 496.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.91 5.625 1220.0 2
H9c2
CHEMBL614576
 IC50 4.57 4.57 26801.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 4590.0 nM 5.34 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 26801.0 nM 4.57 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine