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Compound Detail

CHEMBL173408

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COc1ccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173408
Phase Preclinical
Structure Type MOL
InChI Key PTPNGCDPSAZSBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
5.00
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N3O3
MW 497.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.76

Activity Summary

Kd 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 Kd 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Kd = 5.012 nM 8.3 Inhibition of calcium activation was assessed against calcium-induced constricti... 2002473

Literature References

PubMed DOI Target Context # Activities
2002473 10.1021/jm00107a009 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine