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Compound Detail

CHEMBL414196

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COc1cc2nc(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414196
Phase Preclinical
Structure Type MOL
InChI Key QSRCXSDOJVDQBI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.68
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.66
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 C24H27N5O3
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 9.29 9.29 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 IC50 = 0.5129 nM 9.29 Binding affinity at Alpha-1 adrenergic receptor sites on rat cerebral cortical m... 2535878

Literature References

PubMed DOI Target Context # Activities
2535878 10.1021/jm00121a020 Adrenergic receptor alpha-1 2

Data from ChEMBL 36 via Core Engine