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

CHEMBL5593648

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
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593648
Phase Preclinical
Structure Type MOL
InChI Key ROMPXMJMCLNXRS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

777.8
MW (Da)
3.71
ALogP
11
HBA
4
HBD
206.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H39N9O6
MW 777.84
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEL
CHEMBL613888
 IC50 4.43 4.43 37100.0 1
K562
CHEMBL385
 IC50 4.35 4.35 45100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEL IC50 = 37100.0 nM 4.43 Antiproliferative activity against HEL cells 38838918
K562 IC50 = 45100.0 nM 4.35 Antiproliferative activity against human K562 cells 38838918

Literature References

PubMed DOI Target Context # Activities
38838918 10.1016/j.bmcl.2024.129838 HEL 1
38838918 10.1016/j.bmcl.2024.129838 K562 1
38838918 10.1016/j.bmcl.2024.129838 Tyrosine-protein kinase JAK1 1
38838918 10.1016/j.bmcl.2024.129838 Protein cereblon/JAK1 1
38838918 10.1016/j.bmcl.2024.129838 Protein cereblon/Tyrosine-protein kinase JAK2 1
38838918 10.1016/j.bmcl.2024.129838 THP-1 1

Data from ChEMBL 36 via Core Engine