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Compound Detail

CHEMBL2261346

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Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2261346
Phase Preclinical
Structure Type MOL
InChI Key LRFLWCZMTGTUEP-UHFFFAOYSA-N
Parent Compound CHEMBL109783
Active Moiety CHEMBL109783
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
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 C14H20BrN3O3S
MW 390.30
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

Ki 5 meas. best 7.92
EC50 4 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 8.03 8.03 9.3 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.92 7.92 12.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.48 7.48 33.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.87 6.87 134.7 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.61 6.61 245.5 1
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 6.5 6.5 316.2 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 5.83 5.83 1479.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 EC50 5.59 5.59 2570.4 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 5.53 5.53 2951.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 9.333 nM 8.03 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1A adrenergic receptor Ki = 12.02 nM 7.92 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-2A adrenergic receptor Ki = 33.11 nM 7.48 Binding affinity to Homo sapiens (human) alpha2A receptor -
Alpha-2A adrenergic receptor EC50 = 134.67 nM 6.87 GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A -
Alpha-2B adrenergic receptor Ki = 245.47 nM 6.61 Binding affinity to Rattus norvegicus (rat) alpha2B receptor isolated from neona... -
Alpha-1B adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen -
Alpha-1D adrenergic receptor Ki = 1479.11 nM 5.83 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1D adrenergic receptor EC50 = 2570.4 nM 5.59 Agonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta -
Alpha-1B adrenergic receptor Ki = 2951.21 nM 5.53 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058564 U2OS 5
- 10.1007/s00044-004-0020-z Alpha-1D adrenergic receptor 3
- 10.1007/s00044-004-0020-z Alpha-1B adrenergic receptor 3
- 10.1007/s00044-004-0020-z Alpha-1A adrenergic receptor 3
- 10.6019/CHEMBL5058564 Fibroblast 3
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5058564 HEK-293T 2

Data from ChEMBL 36 via Core Engine