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Compound Detail

CHEMBL1476641

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CCN(CC)C(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1476641
Phase Preclinical
Structure Type MOL
InChI Key FCOMIDUGHSQUAP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.36
ALogP
5
HBA
2
HBD
104.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O4
MW 358.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 4 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 4.7933 6880.0 3
H9c2
CHEMBL614576
 IC50 5.16 5.16 6989.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 6989.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 6880.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 8700.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 69900.0 nM 4.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine