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Compound Detail

CHEMBL4206301

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COc1cc(OC)c2c(c1)C(=O)C(O)=C(CCc1ccc(Br)cc1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206301
Phase Preclinical
Structure Type MOL
InChI Key XCRMOGIAXKBVTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

417.3
MW (Da)
4.29
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17BrO5
MW 417.26
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.90

Activity Summary

IC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.13 4.13 73200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 73200.0 nM 4.13 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29305189

Literature References

PubMed DOI Target Context # Activities
29305189 10.1016/j.bmcl.2017.12.059 A549 1
29305189 10.1016/j.bmcl.2017.12.059 HepG2 1
29305189 10.1016/j.bmcl.2017.12.059 HeLa 1
29305189 10.1016/j.bmcl.2017.12.059 NCI-H460 1
29305189 10.1016/j.bmcl.2017.12.059 HL-60 1

Data from ChEMBL 36 via Core Engine