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Compound Detail

CHEMBL4794470

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CCOc1cccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794470
Phase Preclinical
Structure Type MOL
InChI Key RSCPMWPLGKACAG-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.67
ALogP
7
HBA
1
HBD
93.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO6
MW 371.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.06

Activity Summary

IC50 6 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SEM
CHEMBL4296493
 IC50 6.42 6.42 385.0 1
Jurkat
CHEMBL397
 IC50 6.41 6.41 390.0 1
HL-60
CHEMBL383
 IC50 6.37 6.37 428.0 1
HT-29
CHEMBL384
 IC50 6.04 6.04 910.0 1
HeLa
CHEMBL399
 IC50 5.9 5.9 1250.0 1
Daoy
CHEMBL612519
 IC50 5.78 5.78 1670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SEM IC50 = 385.0 nM 6.42 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 32417696
Jurkat IC50 = 390.0 nM 6.41 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 32417696
HL-60 IC50 = 428.0 nM 6.37 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32417696
HT-29 IC50 = 910.0 nM 6.04 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 32417696
HeLa IC50 = 1250.0 nM 5.9 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32417696
Daoy IC50 = 1670.0 nM 5.78 Antiproliferative activity against human Daoy cells assessed as inhibition of ce... 32417696

Literature References

PubMed DOI Target Context # Activities
32417696 10.1016/j.ejmech.2020.112448 HeLa 1
32417696 10.1016/j.ejmech.2020.112448 HT-29 1
32417696 10.1016/j.ejmech.2020.112448 Daoy 1
32417696 10.1016/j.ejmech.2020.112448 HL-60 1
32417696 10.1016/j.ejmech.2020.112448 SEM 1
32417696 10.1016/j.ejmech.2020.112448 Jurkat 1

Data from ChEMBL 36 via Core Engine