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Compound Detail

CHEMBL154212

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COc1cc2nc(N3CCN(C(=O)C4COc5cccc(C)c5O4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154212
Phase Preclinical
Structure Type MOL
InChI Key ORMUJQKATBJGHA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
2.03
ALogP
9
HBA
1
HBD
112.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N5O5
MW 465.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 3.7 nM 8.43 Compound was tested for its binding affinity for alpha-1 adrenergic receptor sit... 2879919

Literature References

PubMed DOI Target Context # Activities
2879919 10.1021/jm00384a009 Adrenergic receptor alpha-1 2
2879919 10.1021/jm00384a009 Adrenergic receptor alpha-2 2
2879919 10.1021/jm00384a009 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine