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Compound Detail

CHEMBL221061

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

Basic Information

ChEMBL ID CHEMBL221061
Phase Preclinical
Structure Type MOL
InChI Key DHRWTXJFSSOZAA-KPKJPENVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
0.64
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.45
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 C9H13N5S
MW 223.31
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -2.01

Activity Summary

IC50 2 meas. best 10.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
41M
CHEMBL614511
 IC50 10.14 10.14 0.1 1
ADMET
CHEMBL612558
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
41M IC50 = 0.073 nM 10.14 Cytotoxicity against human 41M cells after 96 hrs by MTT assay 17315858
ADMET IC50 = 1.4 nM 8.85 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