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Compound Detail

CHEMBL253690

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Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253690
Phase Preclinical
Structure Type MOL
InChI Key WIAKRAUTQVUHHL-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.8
MW (Da)
5.15
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.39
QED
2
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 C13H8Br4O4
MW 547.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.00

Activity Summary

IC50 7 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.75 5.75 1800.0 1
HCT-8
CHEMBL613510
 IC50 5.66 5.66 2200.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.62 5.62 2420.0 1
MCF7
CHEMBL387
 IC50 5.57 5.57 2700.0 1
BGC-823
CHEMBL614526
 IC50 5.42 5.42 3800.0 1
Isocitrate lyase
CHEMBL5359
 IC50 4.74 4.735 18400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1800.0 nM 5.75 Cytotoxicity against human A549 cells after 96 hrs by MTT assay 15497936
HCT-8 IC50 = 2200.0 nM 5.66 Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay 15497936
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2420.0 nM 5.62 Inhibition of GST-tagged human recombinant PTB1B using pNPP as substrate after 3... 22444684
MCF7 IC50 = 2700.0 nM 5.57 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay 15497936
BGC-823 IC50 = 3800.0 nM 5.42 Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay 15497936
Isocitrate lyase IC50 = 18400.0 nM 4.74 Inhibition of Candida albicans isocitrate lyase after 30 mins 22001028
Isocitrate lyase IC50 = 18440.0 nM 4.73 Inhibition of Candida albicans ATCC 10231 isocitrate lyase 20888765

Literature References

PubMed DOI Target Context # Activities
22444684 10.1016/j.bmcl.2012.02.074 Tyrosine-protein phosphatase non-receptor type 1 3
15497936 10.1021/np0400609 A549 1
19097894 10.1016/j.bmcl.2008.11.089 Micrococcus luteus 1
19097894 10.1016/j.bmcl.2008.11.089 Bacillus subtilis 1
19097894 10.1016/j.bmcl.2008.11.089 Staphylococcus aureus 1
19097894 10.1016/j.bmcl.2008.11.089 Trichophyton mentagrophytes 1
19097894 10.1016/j.bmcl.2008.11.089 Trichophyton rubrum 1
15497936 10.1021/np0400609 HCT-8 1
15497936 10.1021/np0400609 Bel-7402 1
15497936 10.1021/np0400609 MCF7 1
15497936 10.1021/np0400609 BGC-823 1
18053715 10.1016/j.bmcl.2007.11.003 Staphylococcus aureus 1
18053715 10.1016/j.bmcl.2007.11.003 Trichophyton benhamiae 1
18053715 10.1016/j.bmcl.2007.11.003 Trichophyton rubrum 1
18053715 10.1016/j.bmcl.2007.11.003 Aspergillus fumigatus 1
18053715 10.1016/j.bmcl.2007.11.003 Candida albicans 1
18053715 10.1016/j.bmcl.2007.11.003 Escherichia coli 1
18053715 10.1016/j.bmcl.2007.11.003 Salmonella typhimurium 1
18053715 10.1016/j.bmcl.2007.11.003 Proteus vulgaris 1
18053715 10.1016/j.bmcl.2007.11.003 Micrococcus luteus 1

Data from ChEMBL 36 via Core Engine