Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5394845

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)Nc1cc(-c2nccs2)cc2c(C(C)=O)c(C)[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5394845
Phase Preclinical
Structure Type MOL
InChI Key TWNQQKHYBJBNJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.37
ALogP
5
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 C17H17N3O3S
MW 343.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.53 6.53 294.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 294.0 nM 6.53 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