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

CHEMBL5187736

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
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc3)nc2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187736
Phase Preclinical
Structure Type MOL
InChI Key LYAYADHVKSFZEM-XMHGGMMESA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1144.1
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H68BF2N11O9S
MW 1144.12

Activity Summary

Kd 9 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Kd 7.74 7.0967 18.3 6
Adenosine receptor A1
CHEMBL318
 Kd 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 Kd 7.15 6.965 71.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Kd = 18.29 nM 7.74 Binding affinity to NanoLuc-fused human adenosine A1 receptor assessed as dissoc... 36270633
Adenosine receptor A1 Kd = 32.96 nM 7.48 Binding affinity to NanoLuc-fused rat adenosine A1 receptor assessed as dissocia... 36270633
Adenosine receptor A1 Kd = 70.99 nM 7.15 Binding affinity to A1R S267 7.32A mutant (unknown origin) in by saturation Nano... 36173355
Unchecked Kd = 71.1 nM 7.15 Binding affinity to A1R Y271 7.36A mutant (unknown origin) by saturation NanoBRE... 36173355
Adenosine receptor A1 Kd = 76.37 nM 7.12 Binding affinity to wild type A1R (unknown origin) by saturation NanoBRET bindin... 36173355
Adenosine receptor A1 Kd = 116.04 nM 6.93 Binding affinity to A1R E172 5.30A mutant (unknown origin) by saturation NanoBRE... 36173355
Adenosine receptor A1 Kd = 145.19 nM 6.84 Binding affinity to A1R H251 6.52A mutant (unknown origin) by saturation NanoBRE... 36173355
Adenosine receptor A1 Kd = 158.28 nM 6.8 Binding affinity to A1R L250 6.51A mutant (unknown origin) by saturation NanoBRE... 36173355
Unchecked Kd = 166.35 nM 6.78 Binding affinity to A1R T91 3.36A mutant (unknown origin) by saturation NanoBRET... 36173355

Literature References

PubMed DOI Target Context # Activities
39073853 10.1021/acs.jmedchem.4c01092 Unchecked 10
36270633 10.1021/acs.jmedchem.2c01414 Adenosine receptor A1 6
36173355 10.1021/acs.jmedchem.2c01123 Adenosine receptor A1 5
36173355 10.1021/acs.jmedchem.2c01123 Unchecked 2
39073853 10.1021/acs.jmedchem.4c01092 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine