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Compound Detail

CHEMBL5171042

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171042
Phase Preclinical
Structure Type MOL
InChI Key MNMRRFAISKIFMJ-SLHDEKGNSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
0.99
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N6O5
MW 468.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.19

Activity Summary

EC50 4 meas. best 9.53
Kd 2 meas. best 7.83
Ki 2 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 9.53 9.53 0.3 1
Adenosine receptor A1
CHEMBL318
 Kd 7.83 7.83 14.8 1
Adenosine receptor A1
CHEMBL226
 Kd 7.63 7.63 23.4 1
Adenosine receptor A1
CHEMBL318
 Ki 7.41 7.41 38.9 1
Adenosine receptor A1
CHEMBL226
 Ki 7.3 7.3 50.1 1
Adenosine receptor A3
CHEMBL256
 EC50 7.17 7.17 67.6 1
Adenosine receptor A2b
CHEMBL255
 EC50 6.04 6.04 912.0 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.48 5.48 3311.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.2951 nM 9.53 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 14.79 nM 7.83 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 23.44 nM 7.63 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 38.9 nM 7.41 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 50.12 nM 7.3 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A3 EC50 = 67.61 nM 7.17 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2b EC50 = 912.01 nM 6.04 Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2a EC50 = 3311.31 nM 5.48 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633

Literature References

PubMed DOI Target Context # Activities
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A1 12
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2a 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2b 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine