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Compound Detail

CHEMBL1416039

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COc1cc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1416039
Phase Preclinical
Structure Type MOL
InChI Key SBRVXDQMDGFAKD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
3.15
ALogP
8
HBA
1
HBD
87.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O5
MW 454.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.05 5.05 8815.0 1
Unchecked
CHEMBL612545
 IC50 4.95 4.72 11200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 8815.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 11200.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 23700.0 nM 4.62 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 25382.0 nM 4.59 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine