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

CHEMBL5556967

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(NO)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556967
Phase Preclinical
Structure Type MOL
InChI Key DGVPJKWMRDQQOP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
4.00
ALogP
9
HBA
4
HBD
111.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N6O3S
MW 480.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.82

Activity Summary

IC50 3 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.78 5.78 1674.0 1
HCC827
CHEMBL4296422
 IC50 5.77 5.77 1700.0 1
A549
CHEMBL392
 IC50 4.73 4.73 18550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 1674.0 nM 5.78 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 38169271
HCC827 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human HCC827 cells assessed as inhibition of ... 38169271
A549 IC50 = 18550.0 nM 4.73 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169271

Literature References

PubMed DOI Target Context # Activities
38169271 10.1016/j.ejmech.2023.116106 Epidermal growth factor receptor 2
38169271 10.1016/j.ejmech.2023.116106 HCC827 1
38169271 10.1016/j.ejmech.2023.116106 NCI-H1975 1
38169271 10.1016/j.ejmech.2023.116106 A549 1

Data from ChEMBL 36 via Core Engine