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

CHEMBL4593455

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
COc1ccc2c(=O)n(-c3ccccc3C)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593455
Phase Preclinical
Structure Type MOL
InChI Key SIYFKUXFZBNKBS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
5.83
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26N4O3S
MW 522.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.52

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.89 5.89 1290.0 1
A-375
CHEMBL613859
 IC50 5.64 5.64 2300.0 1
SMMC-7721
CHEMBL613831
 IC50 5.27 5.27 5370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31003060
A-375 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31003060
SMMC-7721 IC50 = 5370.0 nM 5.27 Antiproliferative activity against human SMMC7721 cells assessed as reduction in... 31003060

Literature References

PubMed DOI Target Context # Activities
31003060 10.1016/j.ejmech.2019.04.017 A-375 3
31003060 10.1016/j.ejmech.2019.04.017 HeLa 3
31003060 10.1016/j.ejmech.2019.04.017 A549 3
31003060 10.1016/j.ejmech.2019.04.017 HCT-116 3
31003060 10.1016/j.ejmech.2019.04.017 SMMC-7721 3

Data from ChEMBL 36 via Core Engine