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Compound Detail

CHEMBL4848324

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COc1ccc2c(c1)-c1occ(C)c1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848324
Phase Preclinical
Structure Type MOL
InChI Key GXJXDJAEDUEMKQ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
2.64
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.72
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 C14H10O4
MW 242.23
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 1.17

Activity Summary

IC50 6 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.55 6.55 280.0 1
A549
CHEMBL392
 IC50 6.5 6.5 320.0 1
MGC-803
CHEMBL3706566
 IC50 6.08 6.08 840.0 1
HepG2
CHEMBL395
 IC50 5.7 5.7 2000.0 1
U-937
CHEMBL612794
 IC50 5.56 5.56 2770.0 1
MCF7
CHEMBL387
 IC50 5.5 5.5 3160.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 175.0 mL.min-1.g-1 Homo sapiens
T1/2 1.8 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 280.0 nM 6.55 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34333396
A549 IC50 = 320.0 nM 6.5 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34333396
MGC-803 IC50 = 840.0 nM 6.08 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34333396
HepG2 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34333396
U-937 IC50 = 2770.0 nM 5.56 Antiproliferative activity against human U-937 cells assessed as reduction in ce... 34333396
MCF7 IC50 = 3160.0 nM 5.5 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34333396

Literature References

PubMed DOI Target Context # Activities
34333396 10.1016/j.ejmech.2021.113708 A549 28
34333396 10.1016/j.ejmech.2021.113708 HUVEC 8
34333396 10.1016/j.ejmech.2021.113708 Tubulin 6
34333396 10.1016/j.ejmech.2021.113708 Danio rerio 3
34333396 10.1016/j.ejmech.2021.113708 No relevant target 2
34333396 10.1016/j.ejmech.2021.113708 ADMET 2
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

Data from ChEMBL 36 via Core Engine