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Compound Detail

CHEMBL70634

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CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70634
Phase Preclinical
Structure Type MOL
InChI Key VFLQPKLTPYIDEK-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
1.16
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.87
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 C11H14ClN3O2S
MW 287.77
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.61

Activity Summary

Ki 4 meas. best 6.27
EC50 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.55 8.55 2.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 7.21 7.21 61.7 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.27 6.27 537.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.1 6.1 794.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.62 5.62 2398.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.53 5.53 2951.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.32 5.32 4786.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 2.818 nM 8.55 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1B adrenergic receptor EC50 = 61.66 nM 7.21 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-1A adrenergic receptor Ki = 537.03 nM 6.27 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2C adrenergic receptor EC50 = 794.33 nM 6.1 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-1D adrenergic receptor Ki = 2398.83 nM 5.62 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 2951.21 nM 5.53 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-2C adrenergic receptor Ki = 4786.3 nM 5.32 Affinity to human Alpha-2C 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