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Compound Detail

CHEMBL281072

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OC(COc1ccccc1)CN1CCC(c2ccc(Oc3ccccc3)cc2)CC1

Basic Information

ChEMBL ID CHEMBL281072
Phase Preclinical
Structure Type MOL
InChI Key FXLWBYZTEVJBSX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
5.10
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO3
MW 403.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 220.0 nM 6.66 Inhibition of veratridine-induced guanidine flux in cardiac voltage-gated sodium... 11170622

Literature References

PubMed DOI Target Context # Activities
11170622 10.1021/jm000155h Rattus norvegicus 1
11170622 10.1021/jm000155h Unchecked 1

Data from ChEMBL 36 via Core Engine