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Compound Detail

CHEMBL5568530

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COc1ccc2c(c1)CCCN2C(=O)c1cc2ccccc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568530
Phase Preclinical
Structure Type MOL
InChI Key DTPRIOAHWYJBFC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.39
ALogP
4
HBA
0
HBD
59.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO4
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.06

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.38 5.38 4140.0 1
HCT-116
CHEMBL394
 IC50 5.25 5.25 5580.0 1
KYSE-30
CHEMBL4513130
 IC50 5.14 5.14 7190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 4140.0 nM 5.38 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 5580.0 nM 5.25 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38150962
KYSE-30 IC50 = 7190.0 nM 5.14 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38150962

Literature References

PubMed DOI Target Context # Activities
38150962 10.1016/j.ejmech.2023.116079 MGC-803 1
38150962 10.1016/j.ejmech.2023.116079 HCT-116 1
38150962 10.1016/j.ejmech.2023.116079 KYSE-30 1

Data from ChEMBL 36 via Core Engine