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Compound Detail

CHEMBL5204822

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COc1ccc(C(=O)c2ccccc2Br)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204822
Phase Preclinical
Structure Type MOL
InChI Key VTTYOMULGAWIHP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.1
MW (Da)
3.39
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11BrO3
MW 307.14
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.17

Activity Summary

IC50 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.57 5.57 2690.0 1
A2780
CHEMBL614004
 IC50 5.49 5.49 3250.0 1
HCT-116
CHEMBL394
 IC50 5.32 5.32 4780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2690.0 nM 5.57 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 35065411
A2780 IC50 = 3250.0 nM 5.49 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 35065411
HCT-116 IC50 = 4780.0 nM 5.32 Antiproliferative activity against human HCT-116 cells after 48 hrs by MTT assay 35065411

Literature References

PubMed DOI Target Context # Activities
35065411 10.1016/j.ejmech.2022.114112 A2780 1
35065411 10.1016/j.ejmech.2022.114112 MDA-MB-231 1
35065411 10.1016/j.ejmech.2022.114112 HCT-116 1
35065411 10.1016/j.ejmech.2022.114112 A549 1

Data from ChEMBL 36 via Core Engine