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Compound Detail

CHEMBL609578

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Cc1cccc(CNC(=O)c2cc(-c3ccc(C)o3)nc(N)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609578
Phase Preclinical
Structure Type MOL
InChI Key JWJMIQCWBFWBLV-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.26
ALogP
6
HBA
2
HBD
106.9
PSA (Ų)
0.76
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 C17H17N5O2
MW 323.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.78

Activity Summary

Ki 8 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.6 8.6 2.5 2
Adenosine receptor A1
CHEMBL226
 Ki 6.88 6.88 133.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.44 6.44 366.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 5.5 5.5 3185.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 32.5 mL.min-1.kg-1 Rattus norvegicus
F 3.0 % Rattus norvegicus
F 3.0 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Vd 0.7 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.5 nM 8.6 Displacement of radioligand from human adenosine A2A receptor expressed in cells... 19695884
Adenosine receptor A2a Ki = 2.5 nM 8.6 Inhibition of human recombinant adenosine receptor A2a 24164628
Adenosine receptor A1 Ki = 133.0 nM 6.88 Displacement of radioligand from human adenosine A1 receptor expressed in cells ... 19695884
Adenosine receptor A1 Ki = 133.0 nM 6.88 Inhibition of human recombinant adenosine A1 receptor 24164628
Adenosine receptor A3 Ki = 366.0 nM 6.44 Displacement of radioligand from human adenosine A3 receptor expressed in cells ... 19695884
Adenosine receptor A3 Ki = 366.0 nM 6.44 Inhibition of human recombinant adenosine A3 receptor 24164628
Adenosine receptor A2b Ki = 3185.0 nM 5.5 Displacement of radioligand from human adenosine A2B receptor expressed in cells... 19695884
Adenosine receptor A2b Ki = 3185.0 nM 5.5 Inhibition of human recombinant adenosine receptor A2b 24164628

Literature References

PubMed DOI Target Context # Activities
19695884 10.1016/j.bmc.2009.07.078 Rattus norvegicus 5
19695884 10.1016/j.bmc.2009.07.078 Mus musculus 1
19695884 10.1016/j.bmc.2009.07.078 Adenosine receptor A2a 1
19695884 10.1016/j.bmc.2009.07.078 Adenosine receptor A1 1
19695884 10.1016/j.bmc.2009.07.078 Adenosine receptor A3 1
19695884 10.1016/j.bmc.2009.07.078 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Unchecked 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A2a 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
24164628 10.1021/jm4011669 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine