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Compound Detail

CHEMBL5089483

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CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089483
Phase Preclinical
Structure Type MOL
InChI Key PRYJQIVBGGDTIP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

699.8
MW (Da)
3.96
ALogP
10
HBA
3
HBD
213.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42FN9O6S
MW 699.81
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.44

Activity Summary

Ki 9 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.41 7.8083 3.9 6
Adenosine receptor A3
CHEMBL256
 Ki 8.31 8.31 4.9 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.58 7.58 26.3 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.78 6.78 166.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 3.9 nM 8.41 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A3 Ki = 4.9 nM 8.31 Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 5.2 nM 8.28 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 14.45 nM 7.84 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 14.4 nM 7.84 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A2b Ki = 26.3 nM 7.58 Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A1 Ki = 58.1 nM 7.24 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 57.54 nM 7.24 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A2a Ki = 166.0 nM 6.78 Antagonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cell... 34120444

Literature References

PubMed DOI Target Context # Activities
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A1 8
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 2

Data from ChEMBL 36 via Core Engine