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Compound Detail

CHEMBL5561294

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COc1ccc2c(c1)NC(=O)CN2c1cc(=O)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561294
Phase Preclinical
Structure Type MOL
InChI Key BCTPDOHCHRDKSE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
2.89
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O4
MW 322.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.92 7.92 12.0 1
KYSE-30
CHEMBL4513130
 IC50 7.47 7.47 34.0 1
HCT-116
CHEMBL394
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 12.0 nM 7.92 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
KYSE-30 IC50 = 34.0 nM 7.47 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 38.0 nM 7.42 Antiproliferative activity against human HCT-116 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