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

CHEMBL5549887

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#Cc1ncc(Nc2ncc3c(ccc(=O)n3CC(F)F)n2)cc1N[C@H]1CC[C@H](N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5549887
Phase Preclinical
Structure Type MOL
InChI Key TZRQWWSTAFMBFV-JOCQHMNTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.75
ALogP
9
HBA
3
HBD
134.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F2N8O
MW 440.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 5.57 5.57 2671.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 2671.0 nM 5.57 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 38547734

Literature References

PubMed DOI Target Context # Activities
38547734 10.1016/j.ejmech.2024.116351 MV4-11 1
38547734 10.1016/j.ejmech.2024.116351 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine