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Compound Detail

CHEMBL5612595

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Cc1cc(-c2oncc2-c2ccc(OC(C)C)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612595
Phase Preclinical
Structure Type MOL
InChI Key ZYCAMXNPKVEPCI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
5.65
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O2
MW 344.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.99

Activity Summary

IC50 3 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.31 7.31 49.0 1
HCT-116
CHEMBL394
 IC50 6.88 6.88 133.0 1
KYSE-30
CHEMBL4513130
 IC50 6.65 6.65 226.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 49.0 nM 7.31 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 38901104
HCT-116 IC50 = 133.0 nM 6.88 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 38901104
KYSE-30 IC50 = 226.0 nM 6.65 Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... 38901104

Literature References

PubMed DOI Target Context # Activities
38901104 10.1016/j.ejmech.2024.116611 MGC-803 1
38901104 10.1016/j.ejmech.2024.116611 KYSE-30 1
38901104 10.1016/j.ejmech.2024.116611 HCT-116 1

Data from ChEMBL 36 via Core Engine