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Compound Detail

CHEMBL48603

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CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48603
Phase Preclinical
Structure Type MOL
InChI Key KPPZSBMFUSDGBU-CJNGLKHVSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
1.75
ALogP
5
HBA
1
HBD
74.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O4S
MW 364.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.29

Activity Summary

Ki 3 meas. best 9.11
Kd 2 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL4744
 Ki 9.11 9.11 0.8 1
Rattus norvegicus
CHEMBL376
 Kd 9.1 8.28 0.8 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.96 8.96 1.1 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 0.77 nM 9.11 Evaluated for its ability to displace [3H]clonidine from alpha-2 adrenergic rece... 2999400
Rattus norvegicus Kd = 0.7943 nM 9.1 Tested for antagonism of clonidine in the field-stimulated rat vas deferens. 2999400
Adrenergic receptor alpha-2 Ki = 1.1 nM 8.96 Evaluated for its ability to displace [3H]rauwolscine from alpha-2 adrenergic re... 2999400
Rattus norvegicus Kd = 34.67 nM 7.46 Tested for antagonism of methoxamine in the field-stimulated rat vas deferens. 2999400
Alpha-1A adrenergic receptor Ki = 110.0 nM 6.96 Evaluated for its ability to displace [3H]prazosin from alpha-1-Adrenoceptor of ... 2999400

Literature References

PubMed DOI Target Context # Activities
2999400 10.1021/jm00150a002 Rattus norvegicus 3
2999400 10.1021/jm00150a002 Unchecked 2
2999400 10.1021/jm00150a002 Alpha-2A adrenergic receptor 1
2999400 10.1021/jm00150a002 Adrenergic receptor alpha-2 1
2999400 10.1021/jm00150a002 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine