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Compound Detail

CHEMBL5188601

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(C(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188601
Phase Preclinical
Structure Type MOL
InChI Key JVXGEBRJMNHODI-CVNFAVJWSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
2.29
ALogP
10
HBA
4
HBD
143.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N6O5
MW 524.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.03

Activity Summary

EC50 4 meas. best 7.81
Kd 2 meas. best 6.95
Ki 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 7.81 7.81 15.5 1
Adenosine receptor A1
CHEMBL318
 Kd 6.95 6.95 112.2 1
Adenosine receptor A1
CHEMBL318
 Ki 6.85 6.85 141.2 1
Adenosine receptor A3
CHEMBL256
 EC50 6.63 6.63 234.4 1
Adenosine receptor A1
CHEMBL226
 Ki 6.35 6.35 446.7 1
Adenosine receptor A1
CHEMBL226
 Kd 6.23 6.23 588.8 1
Adenosine receptor A2a
CHEMBL251
 EC50 4.84 4.84 14454.4 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.77 4.77 16982.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 15.49 nM 7.81 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 112.2 nM 6.95 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 141.25 nM 6.85 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A3 EC50 = 234.42 nM 6.63 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 446.68 nM 6.35 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 588.84 nM 6.23 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A2a EC50 = 14454.4 nM 4.84 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2b EC50 = 16982.44 nM 4.77 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 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