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Compound Detail

CHEMBL58172

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COc1ccccc1N1CCN(CCN2C(=O)CCC(C)(C)C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58172
Phase Preclinical
Structure Type MOL
InChI Key NHQSJKPHNRTAKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
1.99
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29N3O3
MW 359.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 IC50 = 480.0 nM 6.32 Inhibition of [3H]WB-4101 binding to alpha-1-adrenergic receptor from rat cerebr... 6131130

Literature References

PubMed DOI Target Context # Activities
6131130 10.1021/jm00356a014 Dopamine receptor 2
6131130 10.1021/jm00356a014 Rattus norvegicus 1
6131130 10.1021/jm00356a014 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine