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Compound Detail

CHEMBL16894

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CCCCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16894
Phase Preclinical
Structure Type MOL
InChI Key NSGXVWJIQHDYOE-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
2.12
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.62
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 C14H15N7O
MW 297.32
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.77

Activity Summary

Ki 16 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.8 8.8 1.6 3
Adenosine receptor A2a
CHEMBL302
 Ki 8.62 8.62 2.4 2
Adenosine receptor A1
CHEMBL226
 Ki 7.85 7.85 14.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.52 7.52 30.4 2
Adenosine receptor A2b
CHEMBL255
 Ki 7.28 7.28 53.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.22 6.22 599.8 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.6 nM 8.8 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 1.585 nM 8.8 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 1.6 nM 8.8 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 2.4 nM 8.62 Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ... 8676354
Adenosine receptor A2a Ki = 2.4 nM 8.62 Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in r... -
Adenosine receptor A1 Ki = 14.0 nM 7.85 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 30.4 nM 7.52 Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homog... 8676354
Adenosine receptor A1 Ki = 30.4 nM 7.52 Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat ... -
Adenosine receptor A2b Ki = 53.0 nM 7.28 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A3 Ki = 600.0 nM 6.22 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 600.0 nM 6.22 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 602.56 nM 6.22 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 600.0 nM 6.22 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 600.0 nM 6.22 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 599.79 nM 6.22 Binding affinity to human adenosine A3 receptor -

Literature References

PubMed DOI Target Context # Activities
8676354 10.1021/jm950746l Adenosine receptor A2a 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
11123985 10.1021/jm001047y Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
8676354 10.1021/jm950746l Adenosine receptor A1 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
15634009 10.1021/jm049662f Adenosine receptor A3 1
- 10.1016/S0960-894X(01)80279-1 Adenosine receptors; A1 & A2a 1
- 10.1016/S0960-894X(01)80279-1 Adenosine receptor A2a 1
- 10.1016/S0960-894X(01)80279-1 Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
11123985 10.1021/jm001047y Adenosine receptor A1 1
8676354 10.1021/jm950746l Adenosine receptors; A1 & A2a 1

Data from ChEMBL 36 via Core Engine