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Compound Detail

CHEMBL5437588

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CCOC(=O)Nc1cc(C(=O)Nc2ccccc2)cc2c(C(C)=O)c(C)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437588
Phase Preclinical
Structure Type MOL
InChI Key ZUFCKYMIBYYXLU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.50
ALogP
4
HBA
3
HBD
100.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1696.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1696.0 nM 5.77 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 1

Data from ChEMBL 36 via Core Engine