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Compound Detail

CHEMBL2024114

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Nc1nnc(-c2ccc(O)c(Cl)c2)c(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024114
Phase Preclinical
Structure Type MOL
InChI Key ZHUZHTHIEMXLRA-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

298.7
MW (Da)
3.15
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.76
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 C15H11ClN4O
MW 298.73
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.89

Activity Summary

Ki 6 meas. best 9.84
Kd 4 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Kd 10.39 9.91 0.0 3
Adenosine receptor A1
CHEMBL226
 Ki 9.84 9.815 0.1 2
Adenosine receptor A1
CHEMBL226
 Kd 9.28 9.28 0.5 1
Adenosine receptor A2a
CHEMBL251
 Ki 8.86 8.6275 1.4 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.15 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Kd = 0.04058 nM 10.39 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A1 Ki = 0.145 nM 9.84 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A1 Ki = 0.1622 nM 9.79 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 22220592
Adenosine receptor A2a Kd = 0.1804 nM 9.74 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 0.2512 nM 9.6 Binding affinity to adenosine A2A receptor by surface plasmon resonance 22220592
Adenosine receptor A1 Kd = 0.5312 nM 9.28 The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltosid... -
Adenosine receptor A2a Ki = 1.38 nM 8.86 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A2a Ki = 1.413 nM 8.85 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... 22220592
Adenosine receptor A2a Ki = 4.0 nM 8.4 Antagonist activity at adenosine A2A receptor (unknown origin) 29268131
Adenosine receptor A2a Ki = 4.0 nM 8.4 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... 35933788

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Adenosine receptor A2a 8
- 10.6019/CHEMBL3885741 Adenosine receptor A1 3
22220592 10.1021/jm201376w Adenosine receptor A2a 2
22220592 10.1021/jm201376w Adenosine receptor A1 1
22220592 10.1021/jm201376w Liver microsomes 1
22220592 10.1021/jm201376w No relevant target 1
22220592 10.1021/jm201376w Plasma 1
29268131 10.1016/j.ejmech.2017.12.007 Adenosine receptor A2a 1
35933788 10.1016/j.ejmech.2022.114620 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine