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Compound Detail

CHEMBL5286634

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COC(=O)C[C@@H](Cc1cccs1)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286634
Phase Preclinical
Structure Type MOL
InChI Key SMGBJJTUOPKNOS-YYGQWELYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
3.83
ALogP
9
HBA
0
HBD
83.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO7S
MW 525.62
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.10

Activity Summary

IC50 3 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.73 6.73 186.0 1
HL-60
CHEMBL383
 IC50 6.61 6.61 246.0 1
U-937
CHEMBL612794
 IC50 6.56 6.56 277.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 186.0 nM 6.73 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36242991
HL-60 IC50 = 246.0 nM 6.61 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36242991
U-937 IC50 = 277.0 nM 6.56 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