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Compound Detail

CHEMBL336161

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CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336161
Phase Preclinical
Structure Type MOL
InChI Key OQFCXJDXHCDLHX-LLVKDONJSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.19
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N3O3S
MW 309.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

EC50 4 meas. best 8.28
Ki 4 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 8.65 8.65 2.2 1
Alpha-1A adrenergic receptor
CHEMBL319
 EC50 8.28 8.28 5.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.25 8.25 5.6 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 7.76 7.76 17.4 1
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 6.73 6.73 186.2 1
Alpha-1D adrenergic receptor
CHEMBL326
 EC50 5.99 5.99 1023.3 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.99 5.99 1023.3 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.55 5.55 2818.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 2.239 nM 8.65 Binding affinity towards Alpha-1A adrenergic receptor in rat submaxillary glands 8831777
Alpha-1A adrenergic receptor EC50 = 5.248 nM 8.28 In vitro agonist potency towards Alpha-1A adrenergic receptor in rat vas deferen... 8831777
Alpha-1A adrenergic receptor EC50 = 5.623 nM 8.25 In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate 8831777
Alpha-1A adrenergic receptor Ki = 17.38 nM 7.76 Binding affinity towards bovine clonal Alpha-1A adrenergic receptor 8831777
Alpha-1B adrenergic receptor EC50 = 186.21 nM 6.73 In vitro agonist potency towards Alpha-1B adrenergic receptor in rat spleen 8831777
Alpha-1D adrenergic receptor EC50 = 1023.29 nM 5.99 In vitro agonist potency towards Alpha-1D adrenergic receptor in rat aorta 8831777
Alpha-1D adrenergic receptor Ki = 1023.29 nM 5.99 Binding affinity towards rat clonal Alpha-1D adrenergic receptor 8831777
Alpha-1B adrenergic receptor Ki = 2818.38 nM 5.55 Binding affinity towards hamster clonal Alpha-1B adrenergic receptor 8831777

Literature References

PubMed DOI Target Context # Activities
8831777 10.1021/jm960354u Alpha-1A adrenergic receptor 6
8831777 10.1021/jm960354u Alpha-1B adrenergic receptor 3
8831777 10.1021/jm960354u Alpha-1D adrenergic receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
8831777 10.1021/jm960354u Adrenergic receptors; alpha-1 A & B 1
8831777 10.1021/jm960354u Alpha adrenergic receptor (1a and 1d) 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine