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Compound Detail

CHEMBL66607

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COc1ccccc1N1CCN(CCCn2nc(N3CCN(C(=O)c4ccco4)CC3)ccc2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL66607
Phase Preclinical
Structure Type MOL
InChI Key FMXKHMHOLYBGEY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
2.02
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O4
MW 506.61
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.94

Activity Summary

Ki 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.19 7.19 64.5 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.2 6.2 631.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 64.5 nM 7.19 Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane usin... 11405649
Adrenergic receptor alpha-2 Ki = 631.0 nM 6.2 Binding affinity towards alpha-2 adrenergic receptor in rat cortex membrane usin... 11405649

Literature References

PubMed DOI Target Context # Activities
11405649 10.1021/jm010821u Adrenergic receptor alpha-2 2
11405649 10.1021/jm010821u Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine