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Compound Detail

CHEMBL1730403

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COCCN1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1730403
Phase Preclinical
Structure Type MOL
InChI Key QBQYLLDGODUKMI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.79
ALogP
6
HBA
0
HBD
45.9
PSA (Ų)
0.66
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 C22H26FN5O
MW 395.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.10

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.16 5.16 6934.0 1
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 6934.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 60138.0 nM 4.22 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine