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Compound Detail

CHEMBL436913

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COc1cc2c(=O)n(Cc3ccco3)c(=O)n(CC(=O)c3cccc(Br)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436913
Phase Preclinical
Structure Type MOL
InChI Key KHCMVSQWCSPPHF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

499.3
MW (Da)
3.47
ALogP
8
HBA
0
HBD
92.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19BrN2O6
MW 499.32
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

EC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.04 5.025 9133.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 9133.0 nM 5.04 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 9713.0 nM 5.01 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
18333608 10.1021/jm701500e Cruzipain 2

Data from ChEMBL 36 via Core Engine