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Compound Detail

CHEMBL3426065

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CNC(=O)[C@H]1CC[C@H](Nc2cc(=O)[nH]c3c(C)cc(-c4cncs4)cc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3426065
Phase Preclinical
Structure Type MOL
InChI Key BVXZLOGAKHSZND-CTYIDZIISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.68
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4O2S
MW 396.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1
CHEMBL4660
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 IC50 = 1.4 nM 8.85 Inhibition of human CD38 extracellular domain expressed in Pichia pastoris asses... 25828863

Literature References

PubMed DOI Target Context # Activities
25828863 10.1021/jm502009h ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 2
25828863 10.1021/jm502009h No relevant target 1

Data from ChEMBL 36 via Core Engine