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Compound Detail

CHEMBL4863620

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Cc1cc2c(o1)-c1ccc(C(C)C)cc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863620
Phase Preclinical
Structure Type MOL
InChI Key ULCRKOMXIFRGJI-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
3.76
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14O3
MW 254.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.51

Activity Summary

IC50 6 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.78 5.78 1660.0 1
MGC-803
CHEMBL3706566
 IC50 5.71 5.71 1970.0 1
HeLa
CHEMBL399
 IC50 5.67 5.67 2160.0 1
MCF7
CHEMBL387
 IC50 5.62 5.62 2420.0 1
HepG2
CHEMBL395
 IC50 5.62 5.62 2410.0 1
A549
CHEMBL392
 IC50 5.6 5.6 2510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1660.0 nM 5.78 Antiproliferative activity against human U-937 cells assessed as reduction in ce... 34333396
MGC-803 IC50 = 1970.0 nM 5.71 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34333396
HeLa IC50 = 2160.0 nM 5.67 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34333396
HepG2 IC50 = 2410.0 nM 5.62 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34333396
MCF7 IC50 = 2420.0 nM 5.62 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34333396
A549 IC50 = 2510.0 nM 5.6 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34333396

Literature References

PubMed DOI Target Context # Activities
34333396 10.1016/j.ejmech.2021.113708 HepG2 1
34333396 10.1016/j.ejmech.2021.113708 HeLa 1
34333396 10.1016/j.ejmech.2021.113708 MCF7 1
34333396 10.1016/j.ejmech.2021.113708 MGC-803 1
34333396 10.1016/j.ejmech.2021.113708 U-937 1
34333396 10.1016/j.ejmech.2021.113708 A549 1

Data from ChEMBL 36 via Core Engine