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Compound Detail

CHEMBL74114

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CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74114
Phase Preclinical
Structure Type MOL
InChI Key FAINGUBYHMRNKU-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
0.64
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.84
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 C11H14FN3O2S
MW 271.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.58

Activity Summary

Ki 5 meas. best 6.42
EC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 7.38 7.38 41.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.42 6.42 380.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.38 6.38 416.9 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.35 6.35 446.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.16 6.16 691.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.06 6.06 871.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.04 6.04 912.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 41.69 nM 7.38 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1B adrenergic receptor Ki = 380.19 nM 6.42 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-1A adrenergic receptor Ki = 416.87 nM 6.38 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2C adrenergic receptor EC50 = 446.68 nM 6.35 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-2C adrenergic receptor Ki = 691.83 nM 6.16 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor Ki = 870.96 nM 6.06 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1D adrenergic receptor Ki = 912.01 nM 6.04 Affinity to human Alpha-1D 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