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Compound Detail

CHEMBL5399573

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CCOC(=O)Nc1cc(-c2cccnc2)cc2c(C(C)=O)c(C)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399573
Phase Preclinical
Structure Type MOL
InChI Key RIVUHEUNPAXTFY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
4.31
ALogP
4
HBA
2
HBD
84.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.99 6.99 102.0 1
BMMC
CHEMBL4296524
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 102.0 nM 6.99 Inhibition of His-tagged human recombinant BRPF1B bromodomain using biotinylated... 37951134
BMMC IC50 = 190.0 nM 6.72 Anti-osteoclastogenesis activity in C57BL/6 mouse BMMC cells assessed as reducti... 37951134

Literature References

PubMed DOI Target Context # Activities
37951134 10.1016/j.bmc.2023.117440 BMMC 12
37951134 10.1016/j.bmc.2023.117440 Unchecked 2

Data from ChEMBL 36 via Core Engine