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Compound Detail

CHEMBL416403

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CN(C)CCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416403
Phase Preclinical
Structure Type MOL
InChI Key NVMIAKQTPDAIMA-AEFFLSMTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
1.57
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.81
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 C18H29N3O2S
MW 351.52
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.60

Activity Summary

Kd 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Kd 7.26 7.26 55.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Kd = 54.95 nM 7.26 Antagonistic activity against alpha-2 adrenergic receptor in rat vas deferens 2838634
Adrenergic receptor alpha-1 Kd = 2511.89 nM 5.6 Antagonistic activity against alpha-1 adrenergic receptor in isolated rat anococ... 2838634

Literature References

PubMed DOI Target Context # Activities
2838634 10.1021/jm00402a029 Adrenergic receptor alpha-2 1
2838634 10.1021/jm00402a029 Adrenergic receptor alpha-1 1
2838634 10.1021/jm00402a029 Adrenergic receptor alpha 1

Data from ChEMBL 36 via Core Engine