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Compound Detail

CHEMBL423315

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OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423315
Phase Preclinical
Structure Type MOL
InChI Key JDCGTCRTLUOWTP-IDTAVKCVSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
-0.10
ALogP
10
HBA
4
HBD
128.8
PSA (Ų)
0.53
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 C15H21ClN6O4
MW 384.82
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.42

Activity Summary

Ki 6 meas. best 8.45
IC50 3 meas. best 8.68
EC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 IC50 8.68 7.46 2.1 2
Unchecked
CHEMBL612545
 IC50 8.68 8.68 2.1 1
Adenosine receptor A1
CHEMBL318
 Ki 8.45 8.3867 3.5 3
Cavia porcellus
CHEMBL369
 EC50 6.24 6.24 580.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.03 5.93 936.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.83 5.83 1485.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus IC50 = 2.1 nM 8.68 Tested for agonistic potency to inhibit stimulated cAMP accumulation in isolated... -
Unchecked IC50 = 2.1 nM 8.68 In vitro inhibition of isoprenaline-stimulated cAMP accumulation in DDT1-MF2 cel... 10479279
Adenosine receptor A1 Ki = 3.55 nM 8.45 Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H](R)-PIA ... -
Adenosine receptor A1 Ki = 4.2 nM 8.38 Tested for inhibition of adenosine A1 receptor binding to rat brain -
Adenosine receptor A1 Ki = 4.7 nM 8.33 Displacement of [3H]R-PIA from adenosine A1 receptor of Wistar rat forebrain 10479279
Cavia porcellus EC50 = 580.0 nM 6.24 Negative inotropy effect in isolated guinea pig atria. 10479279
Cavia porcellus IC50 = 580.0 nM 6.24 Tested for agonistic potency to inhibit contractile force in isolated guinea pig... -
Adenosine receptor A2a Ki = 936.0 nM 6.03 Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr... -
Adenosine A2 receptor Ki = 1485.0 nM 5.83 Tested for inhibition of adenosine A2 receptor binding to rat brain -
Adenosine receptor A2a Ki = 1485.0 nM 5.83 Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tiss... 10479279

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80737-X Cavia porcellus 2
10479279 10.1021/jm960682u Mus musculus 2
- 10.1016/S0960-894X(01)80737-X Adenosine receptor A1 1
- 10.1016/S0960-894X(01)80737-X Adenosine A2 receptor 1
- 10.1016/S0960-894X(01)80737-X No relevant target 1
10479279 10.1021/jm960682u Adenosine receptor A1 1
10479279 10.1021/jm960682u Adenosine receptor A2a 1
10479279 10.1021/jm960682u Unchecked 1
10479279 10.1021/jm960682u Cavia porcellus 1
10479279 10.1021/jm960682u Gerbillinae 1
10479279 10.1021/jm960682u Rattus norvegicus 1
- 10.1016/S0960-894X(97)10177-9 Adenosine receptor A1 1
- 10.1016/S0960-894X(97)10177-9 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine