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Compound Detail

CHEMBL5401348

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CCOC(=O)Nc1cc(-c2ccccc2)cc2c(C(C)=O)c(C)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401348
Phase Preclinical
Structure Type MOL
InChI Key STIAFCCOFBLOKO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.91
ALogP
3
HBA
2
HBD
71.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O3
MW 336.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.69 6.69 206.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 206.0 nM 6.69 Inhibition of His-tagged human recombinant BRPF1B bromodomain using biotinylated... 37951134

Literature References

PubMed DOI Target Context # Activities
37951134 10.1016/j.bmc.2023.117440 Unchecked 2
37951134 10.1016/j.bmc.2023.117440 BMMC 1

Data from ChEMBL 36 via Core Engine