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Compound Detail

CHEMBL239615

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CN(C)CCN1C(=O)c2cccc3cc4ncsc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239615
Phase Preclinical
Structure Type MOL
InChI Key SBMHMMQIAVHLFX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.61
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O2S
MW 325.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.4 7.4 39.8 1
P388
CHEMBL389
 IC50 7.08 7.08 83.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 39.8 nM 7.4 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B dye assay 17707644
P388 IC50 = 83.9 nM 7.08 Cytotoxicity against mouse P388 cells after 48 hrs by tetrazolium-formazan metho... 17707644

Literature References

PubMed DOI Target Context # Activities
17707644 10.1016/j.bmc.2007.07.008 A549 1
17707644 10.1016/j.bmc.2007.07.008 P388 1

Data from ChEMBL 36 via Core Engine