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Compound Detail

CHEMBL6053158

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COc1ccc(OCCNC[C@H](O)COc2cccc3[nH]nc(C)c23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6053158
Phase Preclinical
Structure Type MOL
InChI Key ONGRMXRTXUOWKL-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.30
ALogP
7
HBA
3
HBD
97.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O5
MW 401.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 3
CHEMBL1075166
 IC50 9.42 9.42 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 3 IC50 = 0.38 nM 9.42 Binding Assay: ADRB2 IC50 from binding assay(nM), Determined using the Tag-lite ... -

Data from ChEMBL 36 via Core Engine