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Compound Detail

CHEMBL5187330

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(OC)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187330
Phase Preclinical
Structure Type MOL
InChI Key RTDGLSRULFVAFC-FUWISXPPSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
1.00
ALogP
11
HBA
4
HBD
152.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N6O6
MW 498.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.15

Activity Summary

EC50 4 meas. best 9.88
Kd 2 meas. best 7.62
Ki 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 9.88 9.88 0.1 1
Adenosine receptor A1
CHEMBL318
 Kd 7.62 7.62 24.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.26 7.26 55.0 1
Adenosine receptor A1
CHEMBL226
 Kd 7.23 7.23 58.9 1
Adenosine receptor A1
CHEMBL318
 Ki 6.85 6.85 141.2 1
Adenosine receptor A3
CHEMBL256
 EC50 5.56 5.56 2754.2 1
Adenosine receptor A2a
CHEMBL251
 EC50 5.2 5.2 6309.6 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.1318 nM 9.88 Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A1 Kd = 23.99 nM 7.62 Inhibition of CA200645 binding to NanoLuc-fused rat adenosine A1 receptor expres... 36270633
Adenosine receptor A1 Ki = 54.95 nM 7.26 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 36270633
Adenosine receptor A1 Kd = 58.88 nM 7.23 Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expr... 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 = 2754.23 nM 5.56 Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assess... 36270633
Adenosine receptor A2a EC50 = 6309.57 nM 5.2 Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells asses... 36270633
Adenosine receptor A2b EC50 = 7943.28 nM 5.1 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