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Compound Detail

CHEMBL378025

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O=C1CCc2ccc(c(I)c2)Oc2cc(cc(Br)c2O)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378025
Phase Preclinical
Structure Type MOL
InChI Key BSGKEDZPZSXTTA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.1
MW (Da)
4.16
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15BrINO3
MW 488.12
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.25

Activity Summary

EC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RyR1/FKBP12
CHEMBL4106135
 EC50 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RyR1/FKBP12 EC50 = 28600.0 nM 4.54 Agonist like activity at skeletal junction sarcoplasmic reticulum RyR1/FKBP12 co... 16854055

Literature References

PubMed DOI Target Context # Activities
16854055 10.1021/jm050708u RyR1/FKBP12 1

Data from ChEMBL 36 via Core Engine