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Compound Detail

CHEMBL91547

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COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)c[nH]c3ccn[n+]2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91547
Phase Preclinical
Structure Type MOL
InChI Key LGXAYBNNXNQCIM-UHFFFAOYSA-O
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
1.60
ALogP
6
HBA
2
HBD
80.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31FN7O2+
MW 456.55
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

Kd 2 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL3637
 Kd 9.2 9.2 0.6 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Kd = 0.631 nM 9.2 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit blad... 9276013
Alpha-1D adrenergic receptor Kd = 100.0 nM 7.0 Antagonistic activity against rat aorta for affinity estimates representative of... 9276013

Literature References

PubMed DOI Target Context # Activities
9276013 10.1021/jm970166j Alpha-1A adrenergic receptor 1
9276013 10.1021/jm970166j Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine