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Compound Detail

CHEMBL1087189

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Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3CCCC3)ccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087189
Phase Preclinical
Structure Type MOL
InChI Key NZMLWAPHUUXPMQ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
14
PK Parameters
14
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.53
ALogP
5
HBA
1
HBD
72.1
PSA (Ų)
0.61
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 C22H20N4O
MW 356.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.63

Activity Summary

Ki 4 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.39 8.39 4.1 2
Adenosine receptor A1
CHEMBL226
 Ki 7.77 7.77 17.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 56.0 mL.min-1.kg-1 Macaca fascicularis
CL 85.0 mL.min-1.kg-1 Rattus norvegicus
CL 440.0 mL.min-1.kg-1 Mus musculus
Cmax 3600.0 nM Rattus norvegicus
Cmax 3552.0 nM Rattus norvegicus
Cmax 626.0 nM Macaca fascicularis
Cmax 1263.0 nM Rattus norvegicus
Cmax 655.0 nM Mus musculus
F 39.0 % Macaca fascicularis
F 64.0 % Rattus norvegicus
F 100.0 % Mus musculus
T1/2 3.2 hr Macaca fascicularis
T1/2 1.6 hr Rattus norvegicus
T1/2 0.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 4.1 nM 8.39 Antagonist activity at human Adenosine receptor A2a assessed as inhibition of cA... 22239465
Adenosine receptor A2a Ki = 4.1 nM 8.39 Antagonist activity at human recombinant adenosine receptor A2a by cAMP assay 24164628
Adenosine receptor A1 Ki = 17.0 nM 7.77 Antagonist activity at human Adenosine receptor A1 assessed as inhibition of cAM... 22239465
Adenosine receptor A1 Ki = 17.0 nM 7.77 Antagonist activity at human recombinant adenosine A1 receptor by cAMP assay 24164628

Literature References

PubMed DOI Target Context # Activities
22239465 10.1021/jm201640m Rattus norvegicus 5
22239465 10.1021/jm201640m Mus musculus 5
22239465 10.1021/jm201640m Cynomolgus monkey 4
22239465 10.1021/jm201640m Plasma 3
20338760 10.1016/j.bmcl.2010.03.024 Rattus norvegicus 1
22239465 10.1021/jm201640m Brain 1
22239465 10.1021/jm201640m Adenosine receptor A1 1
22239465 10.1021/jm201640m Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Mus musculus 1
24164628 10.1021/jm4011669 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine