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

CHEMBL5278500

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
COC(=O)C[C@H](Cc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278500
Phase Preclinical
Structure Type MOL
InChI Key XMGGEYXQZIIBEX-BHIZCUFHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
5.11
ALogP
10
HBA
1
HBD
121.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42N2O9
MW 634.73
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 0.91

Activity Summary

IC50 3 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 6.89 6.89 130.0 1
K562
CHEMBL385
 IC50 6.83 6.83 149.0 1
HL-60
CHEMBL383
 IC50 6.81 6.81 155.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 130.0 nM 6.89 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36242991
K562 IC50 = 149.0 nM 6.83 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36242991
HL-60 IC50 = 155.0 nM 6.81 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36242991

Literature References

PubMed DOI Target Context # Activities
36242991 10.1016/j.ejmech.2022.114731 K562 1
36242991 10.1016/j.ejmech.2022.114731 HL-60 1
36242991 10.1016/j.ejmech.2022.114731 U-937 1

Data from ChEMBL 36 via Core Engine