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Compound Detail

CHEMBL503445

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CCNC(=S)NNC(=O)c1cc2c(s1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503445
Phase Preclinical
Structure Type MOL
InChI Key FKEGUSOBFGMMNF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
1.76
ALogP
3
HBA
3
HBD
53.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3OS2
MW 283.42
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -2.64

Activity Summary

IC50 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.96 7.46 11.0 2
PBL
CHEMBL614233
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 11.0 nM 7.96 Cytotoxicity against thymocytes isolated from solid form of Graffi myeloid tumor... 18439727
PBL IC50 = 14.0 nM 7.85 Cytotoxicity against PBL isolated from solid form of Graffi myeloid tumor bearin... 18439727
ADMET IC50 = 110.0 nM 6.96 Cytotoxicity against solid form of Graffi myeloid tumor bearing hamster thymocyt... 18439727

Literature References

PubMed DOI Target Context # Activities
18439727 10.1016/j.ejmech.2008.03.006 ADMET 9
18439727 10.1016/j.ejmech.2008.03.006 PBL 6

Data from ChEMBL 36 via Core Engine