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Compound Detail

CHEMBL326702

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CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326702
Phase Preclinical
Structure Type MOL
InChI Key ROUIPNDCVDWYEH-UHFFFAOYSA-N
8
Targets
25
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
1.76
ALogP
3
HBA
2
HBD
74.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O2S
MW 265.34
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.39

Activity Summary

Ki 13 meas. best 6.87
Kd 7 meas. best 6.2
EC50 5 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.05 7.135 9.0 2
Alpha-1A adrenergic receptor
CHEMBL3637
 EC50 7.22 6.72 60.0 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.87 6.8633 134.9 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.77 6.77 169.8 2
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.56 6.5567 275.4 3
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 6.2 6.1867 631.0 3
Alpha-1B adrenergic receptor
CHEMBL315
 EC50 6.16 6.16 691.8 1
Alpha-1B adrenergic receptor
CHEMBL3122
 Ki 6.06 6.0533 880.0 3
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.01 6.01 977.2 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 5.4 5.3933 3981.1 3
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 9.0 nM 8.05 Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO c... 18400496
Alpha-1A adrenergic receptor EC50 = 60.0 nM 7.22 Agonist activity at rabbit urethra adrenergic alpha1A receptor 18378462
Alpha-1A adrenergic receptor Ki = 134.9 nM 6.87 In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxilla... 15163201
Alpha-1A adrenergic receptor Ki = 134.9 nM 6.87 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxilla... -
Alpha-1A adrenergic receptor Ki = 140.0 nM 6.85 Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; val... 12238918
Alpha-2A adrenergic receptor Ki = 169.82 nM 6.77 Binding affinity to Homo sapiens (human) alpha2A receptor -
Alpha-2A adrenergic receptor Ki = 169.82 nM 6.77 In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in... 15163201
Alpha-1D adrenergic receptor Ki = 275.42 nM 6.56 Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligan... -
Alpha-1D adrenergic receptor Ki = 275.42 nM 6.56 In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in r... 15163201
Alpha-1D adrenergic receptor Ki = 280.0 nM 6.55 Binding affinity towards rat cloned Alpha-1D adrenergic receptor; value ranges f... 12238918
Alpha-1A adrenergic receptor EC50 = 600.0 nM 6.22 Effective concentration in vitro against rabbit urethra Alpha-1A adrenergic rece... 12238918
Alpha-1A adrenergic receptor EC50 = 602.56 nM 6.22 Agonist activity at alpha1A adrenoreceptor in Oryctolagus cuniculus (rabbit) ure... -
Alpha-1D adrenergic receptor Kd = 630.96 nM 6.2 Antagonistic activity against Alpha-1D adrenergic receptor determined using phen... 12238918
Alpha-1D adrenergic receptor Kd = 660.69 nM 6.18 Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta a... -
Alpha-1D adrenergic receptor Kd = 660.69 nM 6.18 Antagonist activity at rat aorta adrenergic Alpha-1D receptor 18378462
Alpha-1B adrenergic receptor EC50 = 691.83 nM 6.16 Agonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen -
Alpha-1B adrenergic receptor Ki = 880.0 nM 6.06 Binding affinity towards hamster cloned Alpha-1B adrenergic receptor; value rang... 12238918
Alpha-1B adrenergic receptor Ki = 891.25 nM 6.05 In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone ... 15163201
Alpha-1B adrenergic receptor Ki = 891.25 nM 6.05 Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand d... -
Alpha-2B adrenergic receptor Ki = 977.24 nM 6.01 In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal l... 15163201

Literature References

PubMed DOI Target Context # Activities
18378462 10.1016/j.bmc.2008.02.091 Alpha-1A adrenergic receptor 6
- 10.1007/s00044-004-0020-z Canis familiaris 4
- 10.1007/s00044-004-0020-z Alpha-1B adrenergic receptor 4
12238918 10.1021/jm025550h Alpha-1B adrenergic receptor 3
12238918 10.1021/jm025550h Alpha-1D adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-1A adrenergic receptor 3
15163201 10.1021/jm030551a Canis familiaris 3
15163201 10.1021/jm030551a Unchecked 3
- 10.1007/s00044-004-0020-z Alpha-1A adrenergic receptor 3
15163201 10.1021/jm030551a Alpha-2A adrenergic receptor 3
12238918 10.1021/jm025550h Alpha-1A adrenergic receptor 2
12238918 10.1021/jm025550h Adrenergic receptors; alpha-1 A & B 2
12238918 10.1021/jm025550h Alpha adrenergic receptor (1a and 1d) 2
12238918 10.1021/jm025550h Canis familiaris 2
- 10.1007/s00044-004-0020-z Alpha-1D adrenergic receptor 2
18400496 10.1016/j.bmcl.2008.03.070 Alpha-1A adrenergic receptor 2
15163201 10.1021/jm030551a Alpha-1B adrenergic receptor 2
15163201 10.1021/jm030551a Alpha adrenergic receptor 1A and 1D 1
12238918 10.1021/jm025550h Oryctolagus cuniculus 1
18400496 10.1016/j.bmcl.2008.03.070 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine