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Compound Detail

CHEMBL154882

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COc1cc2nc(N3CCN(C(=O)C4COc5ccc(C(C)=O)cc5O4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154882
Phase Preclinical
Structure Type MOL
InChI Key MQOYDXBZVVBTKL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
1.92
ALogP
10
HBA
1
HBD
129.3
PSA (Ų)
0.53
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 C25H27N5O6
MW 493.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.70

Activity Summary

Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 3.0 nM 8.52 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 Rattus norvegicus 2
2879919 10.1021/jm00384a009 Adrenergic receptor alpha-1 1
2879919 10.1021/jm00384a009 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine