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Compound Detail

CHEMBL455804

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COCc1cc(Br)c(O)c(O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455804
Phase Preclinical
Structure Type MOL
InChI Key LKDDAIQKJIAYPD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.0
MW (Da)
2.77
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H8Br2O3
MW 311.96
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.08

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.46 5.46 3480.0 1
DLD-1
CHEMBL614285
 IC50 5.14 5.14 7270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3480.0 nM 5.46 Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay 15387639
DLD-1 IC50 = 7270.0 nM 5.14 Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay 15387639

Literature References

PubMed DOI Target Context # Activities
15387639 10.1021/np0305268 DLD-1 1
15387639 10.1021/np0305268 HCT-116 1

Data from ChEMBL 36 via Core Engine