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Compound Detail

CHEMBL373400

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C/C(=N\NC(=S)N1CCCC1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373400
Phase Preclinical
Structure Type MOL
InChI Key KJWUMRFUJFIVGM-GXDHUFHOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
1.78
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.49
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 C12H16N4S
MW 248.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
41M
CHEMBL614511
 IC50 9.44 9.44 0.4 1
ADMET
CHEMBL612558
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
41M IC50 = 0.36 nM 9.44 Cytotoxicity against human 41M cells after 96 hrs by MTT assay 17315858
ADMET IC50 = 3.1 nM 8.51 Cytotoxicity against human SKBR3 cells after 96 hrs by MTT assay 17315858

Literature References

PubMed DOI Target Context # Activities
6338234 10.1021/jm00355a008 Plasmodium berghei 3
2016717 10.1021/jm00108a027 Brugia pahangi 2
2016717 10.1021/jm00108a027 Acanthocheilonema viteae 1
17315858 10.1021/jm0612618 41M 1
17315858 10.1021/jm0612618 ADMET 1

Data from ChEMBL 36 via Core Engine