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Compound Detail

CHEMBL5596005

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COc1ccccc1C(C(N)=O)c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596005
Phase Preclinical
Structure Type MOL
InChI Key BLJOFEXEHSTGPS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.61
ALogP
2
HBA
2
HBD
68.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O2
MW 406.49
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.31

Activity Summary

IC50 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BE(2)-C
CHEMBL4483229
 IC50 6.55 6.55 280.0 1
Unchecked
CHEMBL612545
 IC50 5.88 5.88 1330.0 1
SW-620
CHEMBL612262
 IC50 5.85 5.85 1410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BE(2)-C IC50 = 280.0 nM 6.55 Antiproliferative activity against human BE2C cells assessed as reduction in cel... 38432288
Unchecked IC50 = 1330.0 nM 5.88 Antiproliferative activity against human Kelly cells assessed as reduction in ce... 38432288
SW-620 IC50 = 1410.0 nM 5.85 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