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Compound Detail

CHEMBL385310

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CC(Oc1ccccc1-c1ccsc1)C1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385310
Phase Preclinical
Structure Type MOL
InChI Key IAIZHDGEGFGNMO-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
3.18
ALogP
4
HBA
1
HBD
33.6
PSA (Ų)
0.93
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 C15H16N2OS
MW 272.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.12

Activity Summary

Ki 6 meas. best 7.34
EC50 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.34 7.34 45.7 2
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 7.12 7.12 75.9 2
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.03 7.03 93.3 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.88 6.88 131.8 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.38 6.38 416.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 45.71 nM 7.34 Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in... 15566287
Alpha-2A adrenergic receptor Ki = 45.71 nM 7.34 Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO ce... 20925410
Alpha-2A adrenergic receptor EC50 = 75.86 nM 7.12 Agonist activity at human adrenergic alpha-2A receptor expressed in CHO cells as... 15566287
Alpha-2A adrenergic receptor EC50 = 75.86 nM 7.12 Agonist activity at human alpha2A adrenoceptor expressed in CHO cells assessed a... 20925410
Alpha-2C adrenergic receptor EC50 = 93.33 nM 7.03 Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells as... 15566287
Alpha-2C adrenergic receptor EC50 = 93.33 nM 7.03 Agonist activity at human Alpha-2C adrenoceptor expressed in CHO cells assessed ... 20925410
Alpha-2C adrenergic receptor Ki = 131.83 nM 6.88 Displacement of [3H]RX821002 from human adrenergic Alpha-2C receptor expressed i... 15566287
Alpha-2C adrenergic receptor Ki = 131.83 nM 6.88 Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO c... 20925410
Alpha-2B adrenergic receptor Ki = 416.87 nM 6.38 Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed i... 15566287
Alpha-2B adrenergic receptor Ki = 416.87 nM 6.38 Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO ce... 20925410

Literature References

PubMed DOI Target Context # Activities
15566287 10.1021/jm0408215 Alpha-2C adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2B adrenergic receptor 3
15566287 10.1021/jm0408215 Alpha-2A adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2A adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2B adrenergic receptor 3
20925410 10.1021/jm100977d Alpha-2C adrenergic receptor 3

Data from ChEMBL 36 via Core Engine