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Compound Detail

CHEMBL522005

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CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522005
Phase Preclinical
Structure Type MOL
InChI Key BDUOGRYFYZRNLL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.61
ALogP
5
HBA
1
HBD
54.3
PSA (Ų)
0.67
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 C22H27N3O2S
MW 397.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vaccinia virus
CHEMBL613493
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vaccinia virus IC50 = 19000.0 nM 4.72 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105

Literature References

PubMed DOI Target Context # Activities
18808105 10.1021/jm800366g Vaccinia virus 1
18808105 10.1021/jm800366g ADMET 1

Data from ChEMBL 36 via Core Engine