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

CHEMBL5198609

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
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198609
Phase Preclinical
Structure Type MOL
InChI Key HLDZFDOEIBZQRP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

926.0
MW (Da)
5.43
ALogP
14
HBA
6
HBD
219.3
PSA (Ų)
0.04
QED
4
Ro5 Violations
19
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H50F3N11O7
MW 925.97
Aromatic Rings 4
Heavy Atoms 67
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 5.48 5.48 3280.0 1
NCI-H1975
CHEMBL614348
 IC50 5.38 5.38 4140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 3280.0 nM 5.48 Anti-proliferative activity against human PC-9 cells assessed as reduction in ce... 35594654
NCI-H1975 IC50 = 4140.0 nM 5.38 Anti-proliferative activity against human NCI-H1975 cells assessed as reduction ... 35594654

Literature References

PubMed DOI Target Context # Activities
35594654 10.1016/j.ejmech.2022.114455 A549 1
35594654 10.1016/j.ejmech.2022.114455 PC-9 1
35594654 10.1016/j.ejmech.2022.114455 NCI-H1975 1

Data from ChEMBL 36 via Core Engine