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Compound Detail

CHEMBL24759

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Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24759
Phase Preclinical
Structure Type MOL
InChI Key WXWQVDBZDNPNLZ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
0.48
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O2
MW 270.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.26

Activity Summary

Ki 8 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.25 4.795 5600.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.22 5.22 6000.0 3
Adenosine receptor A2a
CHEMBL2605
 Ki 4.85 4.85 14000.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 4.71 4.71 19400.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 5600.0 nM 5.25 Antagonism of N-ethylcarboxamido adenosine-stimulated adenylate cyclase associat... 2213834
Adenosine receptor A1 Ki = 6000.0 nM 5.22 Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep... 3806581
Adenosine receptor A1 Ki = 6000.0 nM 5.22 Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane 7932565
Adenosine receptor A1 Ki = 6000.0 nM 5.22 Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radi... 2213834
Adenosine receptor A2a Ki = 14000.0 nM 4.85 Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation... 3806581
Adenosine receptor A2b Ki = 19400.0 nM 4.71 Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin... 12014951
Adenosine receptor A2a Ki = 46000.0 nM 4.34 Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal mem... 7932565
Adenosine A2 receptor Ki = 46000.0 nM 4.34 Binding affinity for Adenosine A2 receptor from rat striatum using [3H]NECA as r... 2213834

Literature References

PubMed DOI Target Context # Activities
2213834 10.1021/jm00172a022 Adenosine A2 receptor 2
3806581 10.1021/jm00157a035 Adenosine receptor A1 1
3806581 10.1021/jm00157a035 Adenosine receptor A2a 1
3806581 10.1021/jm00157a035 Unchecked 1
7932565 10.1021/jm00046a022 Adenosine receptor A1 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a 1
7932565 10.1021/jm00046a022 Adenosine receptor A3 1
7932565 10.1021/jm00046a022 Adenosine receptors; A1 & A3 1
7932565 10.1021/jm00046a022 Adenosine receptor A2a and A3 1
12014951 10.1021/jm0104318 Adenosine receptor A2b 1
2213834 10.1021/jm00172a022 Adenosine receptor A1 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine