Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5088372

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088372
Phase Preclinical
Structure Type MOL
InChI Key SMLYNLQHAYCBJP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

803.9
MW (Da)
3.23
ALogP
13
HBA
3
HBD
241.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H50FN9O9S
MW 803.91
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness -0.52

Activity Summary

Ki 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.66 8.2433 2.2 6
Adenosine receptor A3
CHEMBL256
 Ki 8.08 8.08 8.3 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.44 7.44 36.3 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.02 7.02 95.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2.2 nM 8.66 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 3.3 nM 8.48 Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 5.012 nM 8.3 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 5.0 nM 8.3 Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-... 34120444
Adenosine receptor A3 Ki = 8.3 nM 8.08 Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell ... 34120444
Adenosine receptor A1 Ki = 13.9 nM 7.86 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A1 Ki = 13.8 nM 7.86 Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-... 34120444
Adenosine receptor A2a Ki = 36.3 nM 7.44 Antagonist activity at human adenosine A2A receptor expressed in Flp-In-CHO cell... 34120444
Adenosine receptor A2b Ki = 95.5 nM 7.02 Antagonist activity at human adenosine A2B 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