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Compound Detail

CHEMBL72724

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

Basic Information

ChEMBL ID CHEMBL72724
Phase Preclinical
Structure Type MOL
InChI Key GBSLCSDIFSTSOZ-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
2.84
ALogP
4
HBA
2
HBD
36.4
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 C12H14F3N3S
MW 289.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.49

Activity Summary

Ki 6 meas. best 6.7
EC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 8.22 8.22 6.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.1 8.1 7.9 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 7.98 7.98 10.5 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 7.36 7.36 43.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.7 6.7 199.5 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.32 6.32 478.6 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.23 6.23 588.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.22 6.22 602.6 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.78 5.78 1659.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.69 5.69 2041.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor EC50 = 6.026 nM 8.22 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-2C adrenergic receptor EC50 = 7.943 nM 8.1 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-1A adrenergic receptor EC50 = 10.47 nM 7.98 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1D adrenergic receptor EC50 = 43.65 nM 7.36 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp... 12014961
Alpha-2A adrenergic receptor Ki = 199.53 nM 6.7 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1D adrenergic receptor Ki = 478.63 nM 6.32 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-1A adrenergic receptor Ki = 588.84 nM 6.23 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2C adrenergic receptor Ki = 602.56 nM 6.22 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-2B adrenergic receptor Ki = 1659.59 nM 5.78 Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 2041.74 nM 5.69 Affinity to human Alpha-1B 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