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Compound Detail

CHEMBL72768

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

Basic Information

ChEMBL ID CHEMBL72768
Phase Preclinical
Structure Type MOL
InChI Key BCCMUPQZPVRDCD-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 -1.64

Activity Summary

Ki 6 meas. best 8.21
EC50 5 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 8.73 8.73 1.9 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.64 8.64 2.3 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.25 8.25 5.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.21 8.21 6.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.74 7.74 18.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 7.66 7.66 21.9 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 7.6 7.6 25.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.48 7.48 33.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.39 7.39 40.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.94 6.94 114.8 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.48 6.48 331.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor EC50 = 1.862 nM 8.73 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-1A adrenergic receptor EC50 = 2.291 nM 8.64 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-2C adrenergic receptor EC50 = 5.623 nM 8.25 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-1D adrenergic receptor Ki = 6.166 nM 8.21 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor Ki = 18.2 nM 7.74 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1D adrenergic receptor EC50 = 21.88 nM 7.66 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp... 12014961
Alpha-2A adrenergic receptor EC50 = 25.12 nM 7.6 Agonist potency at Alpha-2A stably expressed in CHO cells. 12014961
Alpha-1A adrenergic receptor Ki = 33.11 nM 7.48 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-1B adrenergic receptor Ki = 40.74 nM 7.39 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-2C adrenergic receptor Ki = 114.82 nM 6.94 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-2B adrenergic receptor Ki = 331.13 nM 6.48 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