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Compound Detail

CHEMBL5074992

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

Basic Information

ChEMBL ID CHEMBL5074992
Phase Preclinical
Structure Type MOL
InChI Key MCEYCZMPZCYMEI-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

759.9
MW (Da)
3.22
ALogP
12
HBA
3
HBD
232.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H46FN9O8S
MW 759.86
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -0.55

Activity Summary

Ki 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.85 8.29 1.4 6
Adenosine receptor A2b
CHEMBL255
 Ki 7.64 7.64 22.9 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.5 7.5 31.6 1
Adenosine receptor A3
CHEMBL256
 Ki 7.4 7.4 39.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.4 nM 8.85 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 3.5 nM 8.46 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 6.026 nM 8.22 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 6.1 nM 8.21 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 10.0 nM 8.0 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 10.0 nM 8.0 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A2b Ki = 22.9 nM 7.64 Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A2a Ki = 31.6 nM 7.5 Antagonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A3 Ki = 39.8 nM 7.4 Antagonist activity at human adenosine A3 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