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Compound Detail

CHEMBL221062

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C/C(=N\NC(=S)N1CCCC1)c1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221062
Phase Preclinical
Structure Type MOL
InChI Key VYYCUPFQSXZZSA-NTEUORMPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
1.17
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.48
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 C11H15N5S
MW 249.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
41M
CHEMBL614511
 IC50 8.96 8.96 1.1 1
ADMET
CHEMBL612558
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
41M IC50 = 1.1 nM 8.96 Cytotoxicity against human 41M cells after 96 hrs by MTT assay 17315858
ADMET IC50 = 5.0 nM 8.3 Cytotoxicity against human SKBR3 cells after 96 hrs by MTT assay 17315858

Literature References

PubMed DOI Target Context # Activities
1354751 10.1021/jm00095a027 HuT78 1
1354751 10.1021/jm00095a027 MT4 1
17315858 10.1021/jm0612618 41M 1
17315858 10.1021/jm0612618 ADMET 1

Data from ChEMBL 36 via Core Engine