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Compound Detail

CHEMBL70692

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CSc1c(F)cccc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70692
Phase Preclinical
Structure Type MOL
InChI Key QJUBRJKAGWBYDR-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
1.96
ALogP
4
HBA
2
HBD
36.4
PSA (Ų)
0.79
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 C11H14FN3S
MW 239.32
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.20

Activity Summary

Ki 6 meas. best 6.83
EC50 5 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.11 8.11 7.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.8 7.8 15.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 7.47 7.47 33.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 7.07 7.07 85.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 7.0 7.0 100.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.83 6.83 147.9 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.78 6.78 166.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.66 6.66 218.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.62 6.62 239.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.52 6.52 302.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 7.762 nM 8.11 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-2C adrenergic receptor EC50 = 15.85 nM 7.8 Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells 12014961
Alpha-1D adrenergic receptor EC50 = 33.88 nM 7.47 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp... 12014961
Alpha-1B adrenergic receptor EC50 = 85.11 nM 7.07 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-2A adrenergic receptor EC50 = 100.0 nM 7.0 Agonist potency at Alpha-2A adrenergic receptor expressed in CHO cells 12014961
Alpha-1A adrenergic receptor Ki = 147.91 nM 6.83 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2A adrenergic receptor Ki = 165.96 nM 6.78 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-2C adrenergic receptor Ki = 218.78 nM 6.66 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 239.88 nM 6.62 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-1D adrenergic receptor Ki = 302.0 nM 6.52 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-2B adrenergic receptor Ki = 3981.07 nM 5.4 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