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Compound Detail

CHEMBL376941

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O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376941
Phase Preclinical
Structure Type MOL
InChI Key SXUIRPYMJKUCAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.3
MW (Da)
2.97
ALogP
6
HBA
3
HBD
130.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN3O6
MW 478.30
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.84

Activity Summary

EC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RyR1/FKBP12
CHEMBL4106135
 EC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RyR1/FKBP12 EC50 = 24000.0 nM 4.62 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