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Compound Detail

CHEMBL5595121

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COc1ccc(C(C(N)=O)c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595121
Phase Preclinical
Structure Type MOL
InChI Key GXGCULUPWDJJAZ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
5.62
ALogP
3
HBA
2
HBD
77.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N2O3
MW 436.51
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.18

Activity Summary

IC50 4 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.64 6.64 230.0 1
BE(2)-C
CHEMBL4483229
 IC50 6.6 6.6 250.0 1
SW-620
CHEMBL612262
 IC50 5.77 5.77 1710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 230.0 nM 6.64 Antiproliferative activity against human Kelly cells assessed as reduction in ce... 38432288
BE(2)-C IC50 = 250.0 nM 6.6 Antiproliferative activity against human BE2C cells assessed as reduction in cel... 38432288
SW-620 IC50 = 1710.0 nM 5.77 Antiproliferative activity against human SW620 cells assessed as reduction in ce... 38432288

Literature References

PubMed DOI Target Context # Activities
38432288 10.1016/j.bmcl.2024.129681 BE(2)-C 2
38432288 10.1016/j.bmcl.2024.129681 SW-620 1
38432288 10.1016/j.bmcl.2024.129681 Unchecked 1
38432288 10.1016/j.bmcl.2024.129681 Fibroblast 1

Data from ChEMBL 36 via Core Engine