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Compound Detail

CHEMBL455274

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Nn1c(-c2cc3c(s2)CCCC3)n[nH]c1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455274
Phase Preclinical
Structure Type MOL
InChI Key XWPSRMOCIUFTCI-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

252.4
MW (Da)
2.26
ALogP
5
HBA
2
HBD
59.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12N4S2
MW 252.37
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -2.36

Activity Summary

IC50 4 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 7.92 6.79 12.0 2
PBL
CHEMBL614233
 IC50 6.85 6.21 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 12.0 nM 7.92 Cytotoxicity against thymocytes isolated from solid form of Graffi myeloid tumor... 18439727
PBL IC50 = 140.0 nM 6.85 Cytotoxicity against PBL isolated from solid form of Graffi myeloid tumor bearin... 18439727
ADMET IC50 = 2200.0 nM 5.66 Cytotoxicity against solid form of Graffi myeloid tumor bearing hamster thymocyt... 18439727
PBL IC50 = 2670.0 nM 5.57 Cytotoxicity against solid form of Graffi myeloid tumor bearing hamster PBL afte... 18439727

Literature References

PubMed DOI Target Context # Activities
18439727 10.1016/j.ejmech.2008.03.006 ADMET 10
18439727 10.1016/j.ejmech.2008.03.006 PBL 6

Data from ChEMBL 36 via Core Engine