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Compound Detail

CHEMBL5076572

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C#CCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCC)c4[nH]3)(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076572
Phase Preclinical
Structure Type MOL
InChI Key HPGLNKYCDIIEST-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
2.44
ALogP
6
HBA
2
HBD
101.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N5O3
MW 439.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

Ki 5 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 7.36 6.808 43.4 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 43.65 nM 7.36 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 43.4 nM 7.36 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 91.0 nM 7.04 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 731.0 nM 6.14 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 724.44 nM 6.14 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444

Literature References

PubMed DOI Target Context # Activities
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A1 7
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A2a 2
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A2b 2
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine