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Compound Detail

CHEMBL5092788

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C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5092788
Phase Preclinical
Structure Type MOL
InChI Key MNFYVRVTDSODIK-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

682.8
MW (Da)
3.68
ALogP
9
HBA
3
HBD
165.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H43FN6O6S
MW 682.82
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.50

Activity Summary

Ki 9 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 9.22 8.55 0.6 6
Adenosine receptor A2b
CHEMBL255
 Ki 7.45 7.45 35.4 1
Adenosine receptor A3
CHEMBL256
 Ki 7.36 7.36 43.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.15 7.15 70.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.6 nM 9.22 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 1.549 nM 8.81 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 1.6 nM 8.8 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
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 A1 Ki = 9.3 nM 8.03 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 9.333 nM 8.03 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A2b Ki = 35.4 nM 7.45 Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A3 Ki = 43.7 nM 7.36 Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A2a Ki = 70.8 nM 7.15 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 11
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A3 3
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A2a 2
34120444 10.1021/acs.jmedchem.0c02169 Adenosine receptor A2b 2

Data from ChEMBL 36 via Core Engine