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Compound Detail

CHEMBL5567791

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O=c1cc(N2CCCc3ccccc32)c2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567791
Phase Preclinical
Structure Type MOL
InChI Key DLNIVBROQFDWRT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.88
ALogP
3
HBA
0
HBD
33.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO2
MW 277.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.47

Activity Summary

IC50 3 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.17 6.17 670.0 1
KYSE-30
CHEMBL4513130
 IC50 6.17 6.17 680.0 1
HCT-116
CHEMBL394
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 670.0 nM 6.17 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
KYSE-30 IC50 = 680.0 nM 6.17 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 730.0 nM 6.14 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