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Compound Detail

CHEMBL451177

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CCNc1nnc(-c2cc3c(s2)CCCC3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451177
Phase Preclinical
Structure Type MOL
InChI Key NZTQQARRIRGKPL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.58
ALogP
5
HBA
1
HBD
37.8
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3S2
MW 265.41
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -2.17

Activity Summary

IC50 4 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.58 6.58 260.0 1
PBL
CHEMBL614233
 IC50 6.5 6.445 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 260.0 nM 6.58 Cytotoxicity against solid form of Graffi myeloid tumor bearing hamster thymocyt... 18439727
PBL IC50 = 320.0 nM 6.5 Cytotoxicity against solid form of Graffi myeloid tumor bearing hamster PBL afte... 18439727
PBL IC50 = 410.0 nM 6.39 Cytotoxicity against PBL isolated from solid form of Graffi myeloid tumor bearin... 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