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Compound Detail

CHEMBL403518

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Cn1cc2c3c1C(=O)C1=C(NCCS1)C3=NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403518
Phase Preclinical
Structure Type MOL
InChI Key XYRXNWDJEIDMOS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
1.11
ALogP
5
HBA
1
HBD
46.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N3OS
MW 259.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.74

Activity Summary

IC50 3 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 6.02 6.02 960.0 1
HeLa
CHEMBL399
 IC50 5.72 5.72 1900.0 1
HL-60
CHEMBL383
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 960.0 nM 6.02 Antiproliferative activity against human NCI-H460 cells after 72 hrs by trypan b... 18077173
HeLa IC50 = 1900.0 nM 5.72 Antiproliferative activity against human HeLa cells after 72 hrs by trypan blue ... 18077173
HL-60 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HL60 cells after 72 hrs by trypan blue ... 18077173

Literature References

PubMed DOI Target Context # Activities
18077173 10.1016/j.bmc.2007.11.063 NCI-H460 1
18077173 10.1016/j.bmc.2007.11.063 HeLa 1
18077173 10.1016/j.bmc.2007.11.063 HL-60 1
18077173 10.1016/j.bmc.2007.11.063 Unchecked 1

Data from ChEMBL 36 via Core Engine