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Compound Detail

CHEMBL5170857

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170857
Phase Preclinical
Structure Type MOL
InChI Key BFRLXNXMJLTBAD-MDIPFLTBSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
1.14
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N6O6
MW 512.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.11

Activity Summary

EC50 3 meas. best 8.67
Kd 2 meas. best 6.15
Ki 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 8.67 8.67 2.1 1
Adenosine receptor A1
CHEMBL226
 Ki 6.39 6.39 407.4 1
Adenosine receptor A1
CHEMBL318
 Kd 6.15 6.15 708.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.11 6.11 776.2 1
Adenosine receptor A1
CHEMBL226
 Kd 6.04 6.04 912.0 1
Adenosine receptor A3
CHEMBL256
 EC50 5.38 5.38 4168.7 1
Adenosine receptor A2b
CHEMBL255
 EC50 4.42 4.42 38018.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 2.138 nM 8.67 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Ki = 407.38 nM 6.39 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 707.95 nM 6.15 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 776.25 nM 6.11 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Kd = 912.01 nM 6.04 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A3 EC50 = 4168.69 nM 5.38 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2b EC50 = 38018.94 nM 4.42 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