Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL279807

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@@H]3C[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279807
Phase Preclinical
Structure Type MOL
InChI Key JKDBLHWERQWYKF-OLMNPRSZSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
2.04
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2O3S
MW 350.48
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.16

Activity Summary

Ki 4 meas. best 9.45
Kd 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 Kd 9.7 9.7 0.2 1
Cavia porcellus
CHEMBL369
 Kd 9.7 9.7 0.2 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 9.45 9.45 0.4 2
Oryctolagus cuniculus
CHEMBL374
 Kd 6.1 6.1 794.3 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.29 5.29 5128.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus Kd = 0.1995 nM 9.7 In vitro reversal of inhibitory effect of UK - 14304 on the contractile response... 1671705
Adrenergic receptor alpha-2 Kd = 0.1995 nM 9.7 Ability to reverse inhibitory effects of UK-14304 on the contraction of guinea p... 2570150
Adrenergic receptor alpha-2 Ki = 0.3548 nM 9.45 Binding affinity to alpha-2 adrenergic receptor determined by measurement of [3H... 1671705
Adrenergic receptor alpha-2 Ki = 0.3548 nM 9.45 Binding affinity against alpha-2 adrenergic receptor in rat cerebral cortical me... 2570150
Oryctolagus cuniculus Kd = 794.33 nM 6.1 Inhibition of phenylephrine-induced contraction of the rabbit aorta as a measure... 2570150
Adrenergic receptor alpha-1 Ki = 5128.61 nM 5.29 Binding affinity to alpha-1 adrenergic receptor determined by measurement of [3H... 1671705
Adrenergic receptor alpha-1 Ki = 5128.61 nM 5.29 Binding affinity against alpha-1 adrenergic receptor in rat cerebral cortical me... 2570150

Literature References

PubMed DOI Target Context # Activities
1671705 10.1021/jm00106a036 Adrenergic receptor alpha-2 3
2570150 10.1021/jm00129a002 Rattus norvegicus 3
2570150 10.1021/jm00129a002 Adrenergic receptor alpha-2 2
2570150 10.1021/jm00129a002 Unchecked 2
1671705 10.1021/jm00106a036 Adrenergic receptor alpha-1 1
1671705 10.1021/jm00106a036 Cavia porcellus 1
1671705 10.1021/jm00106a036 Adrenergic receptor alpha 1
2570150 10.1021/jm00129a002 Adrenergic receptor alpha-1 1
2570150 10.1021/jm00129a002 Oryctolagus cuniculus 1
2570150 10.1021/jm00129a002 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine