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Compound Detail

CHEMBL5565149

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O=c1cc(N2CCc3ccccc32)c2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565149
Phase Preclinical
Structure Type MOL
InChI Key HHQAASNXCHWLFR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

263.3
MW (Da)
3.49
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 C17H13NO2
MW 263.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.36

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.89 5.89 1290.0 1
KYSE-30
CHEMBL4513130
 IC50 5.66 5.66 2180.0 1
HCT-116
CHEMBL394
 IC50 5.53 5.53 2980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
KYSE-30 IC50 = 2180.0 nM 5.66 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 2980.0 nM 5.53 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