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Compound Detail

CHEMBL1373569

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COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1373569
Phase Preclinical
Structure Type MOL
InChI Key ZKMAUWGRACHBJQ-UHFFFAOYSA-N
Parent Compound CHEMBL1618613
Active Moiety CHEMBL1618613
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.86
ALogP
8
HBA
0
HBD
68.5
PSA (Ų)
0.52
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 C25H32ClFN6O2
MW 503.02
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.88 5.88 1309.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-2 catalytic subunit IC50 = 1309.31 nM 5.88 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -

Data from ChEMBL 36 via Core Engine