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Compound Detail

CHEMBL99761

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COc1ccccc1C1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99761
Phase Preclinical
Structure Type MOL
InChI Key NLRALOPNDFSYJZ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.06
ALogP
5
HBA
2
HBD
83.1
PSA (Ų)
0.52
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 C24H26N4O3
MW 418.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.74

Activity Summary

Ki 3 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 2.884 nM 8.54 In vitro binding affinity at human Alpha-1B adrenergic receptor. 12825930

Literature References

PubMed DOI Target Context # Activities
12825930 10.1021/jm0307741 Alpha-1A adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1B adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine