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Compound Detail

CHEMBL5266030

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

Basic Information

ChEMBL ID CHEMBL5266030
Phase Preclinical
Structure Type MOL
InChI Key NRKFOXSWEWMUML-WWTHJZLYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
3.86
ALogP
9
HBA
1
HBD
103.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35NO8
MW 549.62
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.50

Activity Summary

IC50 3 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.24 6.24 576.0 1
K562
CHEMBL385
 IC50 6.24 6.24 572.0 1
U-937
CHEMBL612794
 IC50 6.08 6.08 834.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 572.0 nM 6.24 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36242991
HL-60 IC50 = 576.0 nM 6.24 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36242991
U-937 IC50 = 834.0 nM 6.08 Antiproliferative activity against human U-937 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