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Compound Detail

CHEMBL5186757

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OC[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 CHEMBL5186757
Phase Preclinical
Structure Type MOL
InChI Key QOIMBUAYNDJPGJ-CPIJZORTSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
0.85
ALogP
10
HBA
4
HBD
134.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O5
MW 427.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.67

Activity Summary

EC50 3 meas. best 8.98
Kd 2 meas. best 6.97
Ki 2 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 8.98 8.98 1.0 1
Adenosine receptor A1
CHEMBL226
 Kd 6.97 6.97 107.2 1
Adenosine receptor A1
CHEMBL226
 Ki 6.84 6.84 144.5 1
Adenosine receptor A1
CHEMBL318
 Kd 6.7 6.7 199.5 1
Adenosine receptor A1
CHEMBL318
 Ki 6.6 6.6 251.2 1
Adenosine receptor A3
CHEMBL256
 EC50 5.78 5.78 1659.6 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.9 4.9 12589.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 1.047 nM 8.98 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 107.15 nM 6.97 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Ki = 144.54 nM 6.84 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 199.53 nM 6.7 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 251.19 nM 6.6 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A3 EC50 = 1659.59 nM 5.78 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2b EC50 = 12589.25 nM 4.9 Agonist activity at human adenosine A2B 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 A2b 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A3 2
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine