Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL306792

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CSc1cc(F)ccc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306792
Phase Preclinical
Structure Type MOL
InChI Key XBBHVMXFPPVGMX-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 -1.52

Activity Summary

Ki 6 meas. best 8.3
EC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.3 8.3 5.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 8.22 8.22 6.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.11 8.11 7.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 8.04 8.04 9.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.82 7.82 15.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.68 7.68 20.9 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.23 7.23 58.9 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.0 7.0 100.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.66 6.66 218.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.5 6.5 316.2 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.07 6.07 851.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 5.012 nM 8.3 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor EC50 = 6.026 nM 8.22 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
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-1D adrenergic receptor EC50 = 9.12 nM 8.04 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts exp... 12014961
Alpha-1B adrenergic receptor Ki = 15.14 nM 7.82 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-1A adrenergic receptor Ki = 20.89 nM 7.68 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2A adrenergic receptor Ki = 58.88 nM 7.23 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-2C adrenergic receptor EC50 = 100.0 nM 7.0 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-2C adrenergic receptor Ki = 218.78 nM 6.66 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor EC50 = 316.23 nM 6.5 Agonist potency at Alpha-2A stably expressed in CHO cells. 12014961
Alpha-2B adrenergic receptor Ki = 851.14 nM 6.07 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