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Compound Detail

CHEMBL70691

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COc1ccc(SC)c(NCC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70691
Phase Preclinical
Structure Type MOL
InChI Key NMTCRDZBJDXVCH-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
1.83
ALogP
5
HBA
2
HBD
45.6
PSA (Ų)
0.78
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 C12H17N3OS
MW 251.35
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.05

Activity Summary

EC50 5 meas. best 8.8
Ki 5 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.8 8.8 1.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 8.44 8.44 3.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 8.3 8.3 5.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.97 6.97 107.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.76 6.76 173.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.7 6.525 199.5 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.66 6.66 218.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.22 6.22 602.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.16 6.16 691.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 1.585 nM 8.8 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1B adrenergic receptor EC50 = 3.631 nM 8.44 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-1D adrenergic receptor EC50 = 5.012 nM 8.3 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp... 12014961
Alpha-1D adrenergic receptor Ki = 107.15 nM 6.97 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-1A adrenergic receptor Ki = 173.78 nM 6.76 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2A adrenergic receptor EC50 = 199.53 nM 6.7 Agonist potency at Alpha-2A stably expressed in CHO cells. 12014961
Alpha-2A adrenergic receptor Ki = 218.78 nM 6.66 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor EC50 = 446.68 nM 6.35 Agonist potency at Alpha-2A stably expressed in CHO cells. 12014961
Alpha-2C adrenergic receptor Ki = 602.56 nM 6.22 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 691.83 nM 6.16 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961

Literature References

PubMed DOI Target Context # Activities
12014961 10.1021/jm000542r Alpha-2A adrenergic receptor 4
12014961 10.1021/jm000542r Alpha-1A adrenergic receptor 3
12014961 10.1021/jm000542r Alpha-1B adrenergic receptor 3
12014961 10.1021/jm000542r Alpha-1D adrenergic receptor 3
12014961 10.1021/jm000542r Alpha-2C adrenergic receptor 2
12014961 10.1021/jm000542r Alpha-2B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine