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Compound Detail

CHEMBL5559833

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Cc1cc(=O)oc2cc(NCc3cc(Br)cc(Br)c3O)ccc12

Basic Information

ChEMBL ID CHEMBL5559833
Phase Preclinical
Structure Type MOL
InChI Key OKAXMVMDWLVCKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.1
MW (Da)
4.94
ALogP
4
HBA
2
HBD
62.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13Br2NO3
MW 439.10
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

Kd 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Albumin
CHEMBL3253
Kd 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Albumin Kd = 30.0 nM 7.52 Reversible binding affinity to human serum albumin 38340509

Literature References

PubMed DOI Target Context # Activities
38340509 10.1016/j.ejmech.2024.116179 Albumin 1

Data from ChEMBL 36 via Core Engine