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Compound Detail

CHEMBL5181728

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COc1cc(Nc2nc(C#N)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181728
Phase Preclinical
Structure Type MOL
InChI Key QGDXZJBGCQOZLE-UHFFFAOYSA-N
3
Targets
14
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.27
ALogP
7
HBA
2
HBD
105.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O3
MW 401.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

Kd 10 meas. best 8.76
IC50 2 meas. best 7.12
Ki 2 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Kd 8.76 8.1383 1.7 6
Unchecked
CHEMBL612545
 Kd 8.37 8.095 4.3 2
Adenosine receptor A1
CHEMBL226
 Ki 8.36 8.36 4.4 1
Adenosine receptor A3
CHEMBL256
 Ki 8.01 8.01 9.8 1
Adenosine receptor A3
CHEMBL256
 Kd 8.0 7.935 10.0 2
Adenosine receptor A3
CHEMBL256
 IC50 7.12 7.12 75.9 1
Adenosine receptor A1
CHEMBL226
 IC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Kd = 1.738 nM 8.76 Binding affinity to Nluc-A1R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A1 Kd = 3.631 nM 8.44 Binding affinity to A1R L250 6.51A mutant (unknown origin) by saturation NanoBRE... 36173355
Unchecked Kd = 4.266 nM 8.37 Binding affinity to A1R T91 3.36A mutant (unknown origin) by saturation NanoBRET... 36173355
Adenosine receptor A1 Ki = 4.365 nM 8.36 Binding affinity to wild type A1R (unknown origin) expressed in CHO-K1 cells ass... 36173355
Adenosine receptor A1 Kd = 7.943 nM 8.1 Binding affinity to A1R S267 7.32A mutant (unknown origin) in by saturation Nano... 36173355
Adenosine receptor A1 Kd = 9.333 nM 8.03 Binding affinity to A1R H251 6.52A mutant (unknown origin) by saturation NanoBRE... 36173355
Adenosine receptor A3 Ki = 9.772 nM 8.01 Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells ass... 36173355
Adenosine receptor A3 Kd = 10.0 nM 8.0 Binding affinity to Nluc-A3R (unknown origin) expressed in HEK293 cells by nanoB... 36173355
Adenosine receptor A3 Kd = 13.49 nM 7.87 Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells... 36173355
Adenosine receptor A1 Kd = 13.49 nM 7.87 Binding affinity to wild type A1R (unknown origin) by saturation NanoBRET bindin... 36173355
Unchecked Kd = 15.14 nM 7.82 Binding affinity to A1R Y271 7.36A mutant (unknown origin) by saturation NanoBRE... 36173355
Adenosine receptor A1 Kd = 23.44 nM 7.63 Binding affinity to A1R E172 5.30A mutant (unknown origin) by saturation NanoBRE... 36173355
Adenosine receptor A3 IC50 = 75.86 nM 7.12 Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO ce... 36173355
Adenosine receptor A1 IC50 = 199.53 nM 6.7 Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells ... 36173355

Literature References

PubMed DOI Target Context # Activities
36173355 10.1021/acs.jmedchem.2c01123 Adenosine receptor A1 12
36173355 10.1021/acs.jmedchem.2c01123 Adenosine receptor A3 8
36173355 10.1021/acs.jmedchem.2c01123 Unchecked 2

Data from ChEMBL 36 via Core Engine