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Compound Detail

CHEMBL1744096

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CN(CC(=O)NC(c1ccccc1)C1CCCCC1)C1CCCCC1.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744096
Phase Preclinical
Structure Type MOL
InChI Key LMHKCGUUHHEFNS-BTJKTKAUSA-N
Parent Compound CHEMBL75325
Active Moiety CHEMBL75325
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
4.69
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N2O5
MW 458.60
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

Kd 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Kd = 199.53 nM 6.7 Alpha adrenergic receptor activity in rat aorta 2903931

Literature References

PubMed DOI Target Context # Activities
2903931 10.1021/jm00120a007 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine