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

CHEMBL1819538

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
O=C1C(c2cccs2)=C(c2c[nH]c3ccccc23)C(=O)N1CCNCCCNCCN1C(=O)C(c2cccs2)=C(c2c[nH]c3ccccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819538
Phase Preclinical
Structure Type MOL
InChI Key UOQYSBZJZKECSK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

714.9
MW (Da)
5.60
ALogP
8
HBA
4
HBD
130.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H34N6O4S2
MW 714.87
Aromatic Rings 6
Heavy Atoms 51
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 5.38 5.38 4200.0 1
ADMET
CHEMBL612558
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 4200.0 nM 5.38 Cytotoxicity against human NCI-H460 cells after 3 days by cell counting analysis 21880496
ADMET IC50 = 4700.0 nM 5.33 Cytotoxicity against RAOSMC after 3 days by cell counting analysis 21880496

Literature References

PubMed DOI Target Context # Activities
21880496 10.1016/j.bmc.2011.08.016 ADMET 1
21880496 10.1016/j.bmc.2011.08.016 NCI-H460 1

Data from ChEMBL 36 via Core Engine