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Compound Detail

CHEMBL70751

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CSc1ccc(Cl)cc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70751
Phase Preclinical
Structure Type MOL
InChI Key ZHDIISZEXUGDAJ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

255.8
MW (Da)
2.48
ALogP
4
HBA
2
HBD
36.4
PSA (Ų)
0.81
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 C11H14ClN3S
MW 255.77
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.49

Activity Summary

Ki 6 meas. best 8.33
EC50 5 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 9.36 9.36 0.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 9.3 9.3 0.5 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 8.57 8.57 2.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.55 8.55 2.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.33 8.33 4.7 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.2 8.2 6.3 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.73 7.73 18.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.38 7.38 41.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.16 7.16 69.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.77 6.77 169.8 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.17 6.17 676.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 0.4365 nM 9.36 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1B adrenergic receptor EC50 = 0.5012 nM 9.3 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-1D adrenergic receptor EC50 = 2.692 nM 8.57 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp... 12014961
Alpha-2C adrenergic receptor EC50 = 2.818 nM 8.55 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-1D adrenergic receptor Ki = 4.677 nM 8.33 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor EC50 = 6.31 nM 8.2 Agonist potency at Alpha-2A stably expressed in CHO cells. 12014961
Alpha-1A adrenergic receptor Ki = 18.62 nM 7.73 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2A adrenergic receptor Ki = 41.69 nM 7.38 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 69.18 nM 7.16 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-2C adrenergic receptor Ki = 169.82 nM 6.77 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-2B adrenergic receptor Ki = 676.08 nM 6.17 Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding... 12014961

Literature References

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

Data from ChEMBL 36 via Core Engine