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Compound Detail

CHEMBL518858

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Cc1cc(C(=O)N(C)c2cccc(F)c2)nn1-c1ccccc1C(=O)N1CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518858
Phase Preclinical
Structure Type MOL
InChI Key ZAESEWQPXNJSNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.79
ALogP
4
HBA
0
HBD
58.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25FN4O2
MW 468.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 IC50 = 2300.0 nM 5.64 Inhibition of GST fused Bcl-2 binding to biotinylated 16 mer Bak-BH3 peptide by ... 19027294

Literature References

PubMed DOI Target Context # Activities
19027294 10.1016/j.bmcl.2008.10.113 Apoptosis regulator Bcl-2 1

Data from ChEMBL 36 via Core Engine