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Compound Detail

CHEMBL2203739

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CN(C(=S)NN=C(c1ccccn1)c1ccccn1)C1CCCCC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203739
Phase Preclinical
Structure Type MOL
InChI Key GUBMTJGHYSVNRX-UHFFFAOYSA-N
Parent Compound CHEMBL2203744
Active Moiety CHEMBL2203744
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.37
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClN5S
MW 389.96
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.4 8.4 4.0 1
DMS-53
CHEMBL1075434
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4.0 nM 8.4 Antiproliferative activity at human A549 cells after 72 hrs by MTT assay 22861499
DMS-53 IC50 = 7.0 nM 8.15 Antiproliferative activity at human DMS53 cells after 72 hrs by MTT assay 22861499

Literature References

PubMed DOI Target Context # Activities
22861499 10.1021/jm300768u Mus musculus 65
22861499 10.1021/jm300768u DMS-53 7
22861499 10.1021/jm300768u MRC5 1
22861499 10.1021/jm300768u A549 1

Data from ChEMBL 36 via Core Engine