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Compound Detail

CHEMBL462976

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OCc1cc(Br)c(O)c(O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462976
Phase Preclinical
Structure Type MOL
InChI Key NLXXHGMMQNEDKJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

297.9
MW (Da)
2.12
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H6Br2O3
MW 297.93
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 1.44

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 4.82 4.82 15000.0 1
HCT-116
CHEMBL394
 IC50 4.67 4.67 21400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 15000.0 nM 4.82 Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay 15387639
HCT-116 IC50 = 21400.0 nM 4.67 Cytotoxicity against human HCT116 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