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Compound Detail

CHEMBL1563909

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O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1563909
Phase Preclinical
Structure Type MOL
InChI Key CPMQRJPTTLKPAK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
2.63
ALogP
7
HBA
0
HBD
105.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N5O4S2
MW 489.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase BAP1
CHEMBL1293314
 IC50 4.74 4.74 18282.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase BAP1 IC50 = 18282.8 nM 4.74 PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of a... -

Data from ChEMBL 36 via Core Engine