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Compound Detail

CHEMBL540542

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CSc1ccccc1NCC1=NCCN1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540542
Phase Preclinical
Structure Type MOL
InChI Key OGDPWAJDPLTWOW-UHFFFAOYSA-N
Parent Compound CHEMBL117248
Active Moiety CHEMBL117248
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
1.82
ALogP
4
HBA
2
HBD
36.4
PSA (Ų)
0.76
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 C11H16ClN3S
MW 257.79
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.27

Activity Summary

Ki 6 meas. best 7.95
EC50 5 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 8.66 8.66 2.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.34 8.34 4.6 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.25 8.25 5.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 8.05 8.05 8.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.95 7.95 11.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 7.4 7.4 39.8 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.36 7.36 43.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.32 7.32 47.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.18 7.18 66.1 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.84 6.84 144.5 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.11 6.11 776.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor EC50 = 2.188 nM 8.66 Agonist potency at alpha-1b adrenoceptors assayed in rat-1 fibroblasts expressin... 12014961
Alpha-1A adrenergic receptor EC50 = 4.571 nM 8.34 Agonist potency at Alpha-1A adrenoceptors assayed in rat-1 fibroblasts expressin... 12014961
Alpha-2C adrenergic receptor EC50 = 5.623 nM 8.25 Agonist potency at Alpha-2C adrenergic receptor expressed in CHO cells 12014961
Alpha-1D adrenergic receptor EC50 = 8.913 nM 8.05 Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts 12014961
Alpha-1D adrenergic receptor Ki = 11.22 nM 7.95 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor EC50 = 39.81 nM 7.4 Agonist potency at Alpha-2A adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-1A adrenergic receptor Ki = 43.65 nM 7.36 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2A adrenergic receptor Ki = 47.86 nM 7.32 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 66.07 nM 7.18 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-2C adrenergic receptor Ki = 144.54 nM 6.84 Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... 12014961
Alpha-2B adrenergic receptor Ki = 776.25 nM 6.11 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