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Compound Detail

CHEMBL5080823

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CCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080823
Phase Preclinical
Structure Type MOL
InChI Key MKKYCVDHNWHQPM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

671.8
MW (Da)
3.18
ALogP
10
HBA
3
HBD
213.8
PSA (Ų)
0.08
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38FN9O6S
MW 671.76
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -0.51

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 8.485 0.6 6
Adenosine receptor A3
CHEMBL256
 Ki 7.96 7.96 11.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.75 7.75 17.8 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.58 7.58 26.3 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 = 2.8 nM 8.55 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 3.467 nM 8.46 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 3.5 nM 8.46 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 7.8 nM 8.11 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 7.762 nM 8.11 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A3 Ki = 11.0 nM 7.96 Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A2b Ki = 17.8 nM 7.75 Antagonist activity at human adenosine A2B receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A2a Ki = 26.3 nM 7.58 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 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