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Compound Detail

CHEMBL5275058

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

Basic Information

ChEMBL ID CHEMBL5275058
Phase Preclinical
Structure Type MOL
InChI Key NCKHMQGINULMMY-AQHMOFSQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

598.5
MW (Da)
4.53
ALogP
8
HBA
0
HBD
83.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32BrNO7
MW 598.49
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.30

Activity Summary

IC50 3 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.69 6.69 203.0 1
U-937
CHEMBL612794
 IC50 6.67 6.67 214.0 1
HL-60
CHEMBL383
 IC50 6.63 6.63 235.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 203.0 nM 6.69 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36242991
U-937 IC50 = 214.0 nM 6.67 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36242991
HL-60 IC50 = 235.0 nM 6.63 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