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Compound Detail

CHEMBL5076192

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

Basic Information

ChEMBL ID CHEMBL5076192
Phase Preclinical
Structure Type MOL
InChI Key HTAAFDMUMXKSNA-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

755.9
MW (Da)
5.52
ALogP
10
HBA
3
HBD
213.8
PSA (Ų)
0.04
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 C36H50FN9O6S
MW 755.92
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -0.39

Activity Summary

Ki 8 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.62 8.175 2.4 6
Adenosine receptor A3
CHEMBL256
 Ki 8.52 8.52 3.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 8.17 8.17 6.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2.4 nM 8.62 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A3 Ki = 3.0 nM 8.52 Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 3.715 nM 8.43 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 3.7 nM 8.43 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A2b Ki = 6.7 nM 8.17 Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A1 Ki = 10.2 nM 7.99 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 16.1 nM 7.79 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 16.22 nM 7.79 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 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