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Compound Detail

CHEMBL5568018

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Cc1ccc2c(c1)CCCN2c1cc(=O)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5568018
Phase Preclinical
Structure Type MOL
InChI Key OPFIWNNVSGNKQR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
4.19
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 C19H17NO2
MW 291.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.65

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KYSE-30
CHEMBL4513130
 IC50 6.4 6.4 400.0 1
MGC-803
CHEMBL3706566
 IC50 6.38 6.38 420.0 1
HCT-116
CHEMBL394
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KYSE-30 IC50 = 400.0 nM 6.4 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38150962
MGC-803 IC50 = 420.0 nM 6.38 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 450.0 nM 6.35 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