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Compound Detail

CHEMBL2024115

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Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024115
Phase Preclinical
Structure Type MOL
InChI Key SORFNYWLKDSNNF-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
2.80
ALogP
5
HBA
1
HBD
77.6
PSA (Ų)
0.78
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 C16H15N5
MW 277.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.97

Activity Summary

Ki 7 meas. best 8.11
Kd 1 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Kd 8.9 8.9 1.3 1
Adenosine receptor A2a
CHEMBL251
 Ki 8.11 8.0433 7.8 3
Adenosine receptor A2b
CHEMBL255
 Ki 7.3 7.3 50.1 1
Adenosine receptor A1
CHEMBL226
 Ki 7.29 7.2067 51.3 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Kd = 1.259 nM 8.9 Binding affinity to adenosine A2A receptor by surface plasmon resonance 22220592
Adenosine receptor A2a Ki = 7.762 nM 8.11 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2... 22220592
Adenosine receptor A2a Ki = 7.76 nM 8.11 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A2a Ki = 12.3 nM 7.91 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A2b Ki = 50.12 nM 7.3 Inhibition of adenosine A2B receptor 22220592
Adenosine receptor A1 Ki = 51.3 nM 7.29 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A1 Ki = 55.0 nM 7.26 Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ... -
Adenosine receptor A1 Ki = 85.11 nM 7.07 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 22220592

Literature References

PubMed DOI Target Context # Activities
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
22220592 10.1021/jm201376w Adenosine receptor A3 1
22220592 10.1021/jm201376w Unchecked 1
22220592 10.1021/jm201376w Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine