Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4086886

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086886
Phase Preclinical
Structure Type MOL
InChI Key MNWMQGXDBYZSSC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
4.46
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2S
MW 365.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 4.33 4.33 47000.0 1
HCT-116
CHEMBL394
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 47000.0 nM 4.33 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 50000.0 nM 4.3 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