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Compound Detail

CHEMBL5561342

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O=c1cc(N2CCCc3cc(O)ccc32)c2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561342
Phase Preclinical
Structure Type MOL
InChI Key SSRPIELMDAQLFJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.58
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO3
MW 293.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.06 6.06 880.0 1
KYSE-30
CHEMBL4513130
 IC50 6.06 6.06 870.0 1
HCT-116
CHEMBL394
 IC50 6.04 6.04 910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 880.0 nM 6.06 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38150962
KYSE-30 IC50 = 870.0 nM 6.06 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38150962
HCT-116 IC50 = 910.0 nM 6.04 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