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Compound Detail

CHEMBL1819535

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O=C1C(c2cccs2)=C(c2cccs2)C(=O)N1CCNCCCNCCN1C(=O)C(c2cccs2)=C(c2cccs2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819535
Phase Preclinical
Structure Type MOL
InChI Key ALRNHVOBLPYINB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

648.9
MW (Da)
4.76
ALogP
10
HBA
2
HBD
98.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28N4O4S4
MW 648.86
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.89 5.89 1300.0 1
NCI-H460
CHEMBL396
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1300.0 nM 5.89 Cytotoxicity against RAOSMC after 3 days by cell counting analysis 21880496
NCI-H460 IC50 = 4300.0 nM 5.37 Cytotoxicity against human NCI-H460 cells 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