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Compound Detail

CHEMBL5180982

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CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](OCCO)[C@@H](O)[C@H]1O

Basic Information

ChEMBL ID CHEMBL5180982
Phase Preclinical
Structure Type MOL
InChI Key KOZWVJPASWQZSP-PAPYEOQZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
0.98
ALogP
11
HBA
4
HBD
138.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N6O4S
MW 426.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.5 5.5 3160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3160.0 nM 5.5 Antiplatelet activity against ADP-induced human platelet in platelet rich plasma... 34458743

Literature References

PubMed DOI Target Context # Activities
34458743 10.1039/D1MD00128K Unchecked 2

Data from ChEMBL 36 via Core Engine