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Compound Detail

CHEMBL5286384

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COC(=O)C[C@H](Cc1cccc(NC(=O)OC(C)(C)C)c1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286384
Phase Preclinical
Structure Type MOL
InChI Key YJKLBCHRLOBMDK-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 0.89

Activity Summary

IC50 3 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.79 6.79 163.0 1
HL-60
CHEMBL383
 IC50 6.7 6.7 199.0 1
U-937
CHEMBL612794
 IC50 6.59 6.59 257.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 163.0 nM 6.79 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36242991
HL-60 IC50 = 199.0 nM 6.7 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36242991
U-937 IC50 = 257.0 nM 6.59 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