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Compound Detail

CHEMBL5195631

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Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195631
Phase Preclinical
Structure Type MOL
InChI Key NITRYQLITNTCTJ-UHFFFAOYSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5
MW 315.38
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

Ki 9 meas. best 7.95
EC50 2 meas. best 7.8
Kd 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.95 7.632 11.2 5
Adenosine receptor A3
CHEMBL256
 Ki 7.89 7.89 12.9 1
Unchecked
CHEMBL612545
 Ki 7.86 7.51 13.8 3
Adenosine receptor A3
CHEMBL256
 EC50 7.8 7.8 15.8 1
Adenosine receptor A1
CHEMBL226
 Kd 7.26 7.26 55.0 1
Adenosine receptor A3
CHEMBL256
 Kd 7.26 7.26 55.0 1
Adenosine receptor A1
CHEMBL226
 EC50 7.15 7.15 70.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 11.22 nM 7.95 Displacement of CA200645 from NLuc human A1 receptor expressed in HEK293 cells a... 35707146
Adenosine receptor A3 Ki = 12.88 nM 7.89 Displacement of CA200645 from NLuc human A3 receptor expressed in HEK293 cells a... 35707146
Unchecked Ki = 13.8 nM 7.86 Binding affinity to human A1R S267 7.42A mutant in presence of CA200645 by satur... 35707146
Adenosine receptor A3 EC50 = 15.85 nM 7.8 Antagonist activity at human wild type A3R expressed in Flp-In-CHO cells assesse... 35707146
Adenosine receptor A1 Ki = 20.89 nM 7.68 Binding affinity to wild type human A1R in presence of CA200645 by saturation Na... 35707146
Unchecked Ki = 20.89 nM 7.68 Binding affinity to human A1R T91 3.36A mutant in presence of CA200645 by satura... 35707146
Adenosine receptor A1 Ki = 23.99 nM 7.62 Binding affinity to human A1R H251 6.52A mutant in presence of CA200645 by satur... 35707146
Adenosine receptor A1 Ki = 26.92 nM 7.57 Binding affinity to human A1R L250 6.51A mutant in presence of CA200645 by satur... 35707146
Adenosine receptor A1 Ki = 45.71 nM 7.34 Binding affinity to human A1R E172 5.30A mutant in presence of CA200645 by satur... 35707146
Adenosine receptor A3 Kd = 54.95 nM 7.26 Binding affinity to NLuc human A3 receptor expressed in HEK293 cells assessed as... 35707146
Adenosine receptor A1 Kd = 54.95 nM 7.26 Binding affinity to NLuc human A1 receptor expressed in HEK293 cells assessed as... 35707146
Adenosine receptor A1 EC50 = 70.79 nM 7.15 Antagonist activity at human wild type A1R expressed in CHO-K1 cells assessed as... 35707146
Unchecked Ki = 102.33 nM 6.99 Binding affinity to human A1R Y271 7.46A mutant in presence of CA200645 by satur... 35707146

Literature References

PubMed DOI Target Context # Activities
35707146 10.1021/acsmedchemlett.2c00052 Adenosine receptor A1 12
35707146 10.1021/acsmedchemlett.2c00052 Adenosine receptor A3 8
35707146 10.1021/acsmedchemlett.2c00052 Unchecked 3
35707146 10.1021/acsmedchemlett.2c00052 WI-38 1
35707146 10.1021/acsmedchemlett.2c00052 PC-3 1
35707146 10.1021/acsmedchemlett.2c00052 HCT-116 1
35707146 10.1021/acsmedchemlett.2c00052 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine