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Compound Detail

CHEMBL3588910

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O=C(CCC1CCCC1)N1CCSC12CCNCC2

Basic Information

ChEMBL ID CHEMBL3588910
Phase Preclinical
Structure Type MOL
InChI Key AVEVOUGZRSAUPZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
2.61
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H26N2OS
MW 282.45
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.23

Activity Summary

Ki 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
Ki 4.81 4.81 15488.2 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
25648685 10.1016/j.bmc.2015.01.013 Alpha-2C adrenergic receptor 4

Data from ChEMBL 36 via Core Engine