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Compound Detail

CHEMBL4794695

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COc1cc(C(=O)c2c(N)oc3cccc(OC)c23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794695
Phase Preclinical
Structure Type MOL
InChI Key QFJDXXLIBLVELL-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.28
ALogP
7
HBA
1
HBD
93.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO6
MW 357.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.21

Activity Summary

IC50 6 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.56 5.56 2760.0 1
Daoy
CHEMBL612519
 IC50 5.4 5.4 3950.0 1
SEM
CHEMBL4296493
 IC50 5.34 5.34 4557.0 1
HL-60
CHEMBL383
 IC50 5.31 5.31 4891.0 1
HeLa
CHEMBL399
 IC50 5.28 5.28 5225.0 1
HT-29
CHEMBL384
 IC50 5.19 5.19 6512.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 2760.0 nM 5.56 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 32417696
Daoy IC50 = 3950.0 nM 5.4 Antiproliferative activity against human Daoy cells assessed as inhibition of ce... 32417696
SEM IC50 = 4557.0 nM 5.34 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 32417696
HL-60 IC50 = 4891.0 nM 5.31 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32417696
HeLa IC50 = 5225.0 nM 5.28 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32417696
HT-29 IC50 = 6512.0 nM 5.19 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 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