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Compound Detail

CHEMBL1076

DESGLYMIDODRINE
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COc1ccc(OC)c(C(O)CN)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1076
Name DESGLYMIDODRINE
Phase Preclinical
Structure Type MOL
InChI Key VFRCNXKYZVQYLX-UHFFFAOYSA-N

Known Names

Desglymidodrine Midodrine related compound a ST-1059
9
Targets
18
Activities
3
Assay Types
1
PK Parameters
20
Publications
3
Known Names

Molecular Properties

197.2
MW (Da)
0.70
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Racemic

Flags

Natural Product
USAN Stem -drine

Extended Properties

Molecular Formula C10H15NO3
MW 197.23
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.02

Activity Summary

Ki 11 meas. best 5.84
EC50 6 meas. best 5.73
Kd 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.84 5.84 1445.4 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.78 5.7767 1659.6 3
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 5.73 5.73 1862.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 EC50 5.73 5.725 1862.1 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 5.7 5.7 1995.3 3
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.16 5.16 6900.0 3
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 5.15 5.15 7100.0 1
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 5.15 5.15 7079.5 1
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 4.07 4.07 85000.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Kd 4.04 4.04 91201.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 1445.44 nM 5.84 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-1D adrenergic receptor Ki = 1659.59 nM 5.78 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1D adrenergic receptor Ki = 1659.59 nM 5.78 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 1700.0 nM 5.77 Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges f... 12238918
Alpha-1D adrenergic receptor EC50 = 1862.09 nM 5.73 Agonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta -
Alpha-2B adrenergic receptor Ki = 1862.09 nM 5.73 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201
Alpha-1D adrenergic receptor EC50 = 1900.0 nM 5.72 Effective concentration in vitro against rat aorta Alpha-1D adrenergic receptor;... 12238918
Alpha-1A adrenergic receptor Ki = 1995.26 nM 5.7 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 2000.0 nM 5.7 Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; val... 12238918
Alpha-1A adrenergic receptor Ki = 1995.26 nM 5.7 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1B adrenergic receptor Ki = 6918.31 nM 5.16 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 6900.0 nM 5.16 Binding affinity towards hamster cloned Alpha-1B adrenergic receptor; value rang... 12238918
Alpha-1B adrenergic receptor Ki = 6918.31 nM 5.16 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-1A adrenergic receptor EC50 = 7079.46 nM 5.15 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1A adrenergic receptor EC50 = 7100.0 nM 5.15 Effective concentration in vitro against rabbit urethra Alpha-1 adrenergic recep... 12238918
Alpha-1B adrenergic receptor EC50 = 85113.8 nM 4.07 Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen -
Alpha-1B adrenergic receptor EC50 = 85000.0 nM 4.07 Effective concentration in vitro against rat spleen Alpha-1B adrenergic receptor... 12238918
Adrenergic receptor alpha-1 Kd = 91201.08 nM 4.04 Tested for Alpha adrenergic receptor antagonistic activity on isolated rat vas d... 6827543

Literature References

PubMed DOI Target Context # Activities
6827543 10.1021/jm00356a026 Adrenergic receptor alpha-1 5
15163201 10.1021/jm030551a Unchecked 5
15163201 10.1021/jm030551a Alpha-1B adrenergic receptor 3
- 10.1007/s00044-004-0020-z Alpha-1D adrenergic receptor 3
- 10.1007/s00044-004-0020-z Alpha-1B adrenergic receptor 3
- 10.1007/s00044-004-0020-z Alpha-1A adrenergic receptor 3
15163201 10.1021/jm030551a Canis familiaris 3
15163201 10.1021/jm030551a Alpha-2A adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-1D adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-1A adrenergic receptor 3
- 10.6019/CHEMBL3301361 ADMET 2
12238918 10.1021/jm025550h Alpha-1A adrenergic receptor 2
12238918 10.1021/jm025550h Alpha-1B adrenergic receptor 2
12238918 10.1021/jm025550h Alpha-1D adrenergic receptor 2
12238918 10.1021/jm025550h Adrenergic receptors; alpha-1 A & B 2
12238918 10.1021/jm025550h Alpha adrenergic receptor (1a and 1d) 2
12238918 10.1021/jm025550h Canis familiaris 2
12238918 10.1021/jm025550h Rattus norvegicus 2
15163201 10.1021/jm030551a Alpha adrenergic receptor 1A and 1D 1
12238918 10.1021/jm025550h Unchecked 1

Data from ChEMBL 36 via Core Engine