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

CHEMBL4283977

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=C(O)c1ccc(N2C(=O)CC(S/C(=N/c3ccc(F)cc3)NCc3ccccc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283977
Phase Preclinical
Structure Type MOL
InChI Key BGSCNQAYGUXAAX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
4.37
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.31
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 C25H20FN3O4S
MW 477.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 5.0 5.0 10000.0 1
HCT-116
CHEMBL394
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 30109001
HCT-116 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001
A549 IC50 = 57000.0 nM 4.24 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 1
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine