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Compound Detail

CHEMBL71479

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Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71479
Phase Preclinical
Structure Type MOL
InChI Key NIILDWZATWLEEZ-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
0.81
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.85
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 C12H17N3O2S
MW 267.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.47

Activity Summary

Ki 4 meas. best 6.11
EC50 3 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.71 8.71 1.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 6.85 6.85 141.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.11 6.11 776.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 5.95 5.95 1122.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.46 5.46 3467.4 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.41 5.41 3890.4 1
Alpha-1D adrenergic receptor
CHEMBL223
 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 = 1.95 nM 8.71 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1B adrenergic receptor EC50 = 141.25 nM 6.85 Agonist potency at Alpha-1B adrenergic receptor expressed in rat-1 fibroblasts 12014961
Alpha-1A adrenergic receptor Ki = 776.25 nM 6.11 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2C adrenergic receptor EC50 = 1122.02 nM 5.95 Agonist potency at Alpha-2C adrenergic receptor assayed in CHO cells expressing ... 12014961
Alpha-1B adrenergic receptor Ki = 3467.37 nM 5.46 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-2A adrenergic receptor Ki = 3890.45 nM 5.41 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1D adrenergic receptor Ki = 4786.3 nM 5.32 Affinity to human Alpha-1D 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