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Compound Detail

CHEMBL4094596

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CCCCCCCCNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094596
Phase Preclinical
Structure Type MOL
InChI Key WPZKNTSQGIBYFC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.24
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O2S
MW 393.51
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.33

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 4.66 4.66 22000.0 1
A549
CHEMBL392
 IC50 4.51 4.51 31000.0 1
HCT-116
CHEMBL394
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
A549 IC50 = 31000.0 nM 4.51 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 54000.0 nM 4.27 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1

Data from ChEMBL 36 via Core Engine