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Compound Detail

CHEMBL4798895

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COc1cc(C(=O)c2c(N)oc3cc(O)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798895
Phase Preclinical
Structure Type MOL
InChI Key OYVZQCSVKMVIOD-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
2.98
ALogP
7
HBA
2
HBD
104.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO6
MW 343.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.50

Activity Summary

IC50 6 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.54 6.54 285.0 1
Jurkat
CHEMBL397
 IC50 6.52 6.52 299.0 1
SEM
CHEMBL4296493
 IC50 6.43 6.43 371.0 1
Daoy
CHEMBL612519
 IC50 6.37 6.37 428.0 1
HeLa
CHEMBL399
 IC50 6.23 6.23 591.0 1
HT-29
CHEMBL384
 IC50 5.47 5.47 3420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 285.0 nM 6.54 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 32417696
Jurkat IC50 = 299.0 nM 6.52 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 32417696
SEM IC50 = 371.0 nM 6.43 Antiproliferative activity against human SEM cells assessed as inhibition of cel... 32417696
Daoy IC50 = 428.0 nM 6.37 Antiproliferative activity against human Daoy cells assessed as inhibition of ce... 32417696
HeLa IC50 = 591.0 nM 6.23 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32417696
HT-29 IC50 = 3420.0 nM 5.47 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