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Compound Detail

CHEMBL374548

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C/C(=N\NC(=S)N1CCCCC1)c1cnccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL374548
Phase Preclinical
Structure Type MOL
InChI Key IHPHTDJAZKAECG-XNTDXEJSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
1.56
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.50
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 C12H17N5S
MW 263.37
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.87

Activity Summary

IC50 3 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
41M
CHEMBL614511
 IC50 9.39 9.39 0.4 1
ADMET
CHEMBL612558
 IC50 8.66 8.66 2.2 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
41M IC50 = 0.41 nM 9.39 Cytotoxicity against human 41M cells after 96 hrs by MTT assay 17315858
ADMET IC50 = 2.2 nM 8.66 Cytotoxicity against human SKBR3 cells after 96 hrs by MTT assay 17315858
MCF7 IC50 = 3820.0 nM 5.42 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth measu... 37300915

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
37300915 10.1016/j.ejmech.2023.115544 MCF7 1
37300915 10.1016/j.ejmech.2023.115544 MRC5 1

Data from ChEMBL 36 via Core Engine