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Compound Detail

CHEMBL4780482

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O=c1c(-c2cc(Br)c(O)c(Br)c2)coc2c(Br)c(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780482
Phase Preclinical
Structure Type MOL
InChI Key GNVPXSMMJHCLAL-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names

Molecular Properties

490.9
MW (Da)
5.16
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H7Br3O4
MW 490.93
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.77

Activity Summary

Ki 2 meas. best 4.05
IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.2 4.2 63000.0 1
Unchecked
CHEMBL612545
 Ki 4.05 4.05 90000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 0.32 10^4L/mol Sus scrofa
Ka 1.99 10^4L/mol Sus scrofa
Ka 3.21 10^4L/mol Sus scrofa

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 63000.0 nM 4.2 Inhibition of pig pancreatic lipase type 2 using p-nitrophenyl butyrate as subst... 33646787
Unchecked Ki = 90000.0 nM 4.05 Competitive inhibition of pig pancreatic lipase type 2 using varying concentrati... 33646787

Literature References

PubMed DOI Target Context # Activities
33646787 10.1021/acs.jnatprod.0c01387 Unchecked 18
32946237 10.1021/acs.jnatprod.0c00676 Helicobacter pylori 2

Data from ChEMBL 36 via Core Engine