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Compound Detail

CHEMBL399514

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CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399514
Phase Preclinical
Structure Type MOL
InChI Key HRNDSWNULCAEJC-UOYMAUKRSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.0
MW (Da)
1.36
ALogP
10
HBA
4
HBD
126.6
PSA (Ų)
0.39
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 C18H25ClN6O4S
MW 456.96
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.29

Activity Summary

Ki 7 meas. best 7.89
EC50 1 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A1 adenosine receptor
CHEMBL1075029
 Ki 7.89 6.465 13.0 2
Adenosine receptor A1
CHEMBL4975
 Ki 7.18 6.0 66.0 2
A1 adenosine receptor
CHEMBL1075029
 EC50 6.49 6.49 326.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.45 6.45 356.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.55 5.55 2810.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.06 5.06 8760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A1 adenosine receptor Ki = 13.0 nM 7.89 Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane 17933541
Adenosine receptor A1 Ki = 66.0 nM 7.18 Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane 17933541
A1 adenosine receptor EC50 = 326.0 nM 6.49 Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as s... 17933541
Adenosine receptor A1 Ki = 356.0 nM 6.45 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 17933541
Adenosine receptor A2b Ki = 2810.0 nM 5.55 Agonist activity at human recombinant adenosine A2B receptor expressed in CHO ce... 17933541
Adenosine receptor A2a Ki = 8760.0 nM 5.06 Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... 17933541
A1 adenosine receptor Ki = 9200.0 nM 5.04 Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane 17933541
Adenosine receptor A1 Ki = 15000.0 nM 4.82 Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membr... 17933541

Literature References

PubMed DOI Target Context # Activities
17933541 10.1016/j.bmc.2007.09.035 A1 adenosine receptor 4
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A1 3
17933541 10.1016/j.bmc.2007.09.035 Unchecked 2
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A2a 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A3 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptor A2b 1
17933541 10.1016/j.bmc.2007.09.035 Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine