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Compound Detail

CHEMBL5080679

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CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080679
Phase Preclinical
Structure Type MOL
InChI Key FITGZTYFRGZHAG-LICLKQGHSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1192.2
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C63H72BF2N11O8S
MW 1192.21

Activity Summary

Kd 5 meas. best 8.5
Ki 4 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.85 7.625 1.4 4
Adenosine receptor A1
CHEMBL226
 Kd 8.5 8.19 3.2 2
Adenosine receptor A2a
CHEMBL251
 Kd 7.3 7.3 50.1 1
Adenosine receptor A2b
CHEMBL255
 Kd 7.26 7.26 55.0 1
Adenosine receptor A3
CHEMBL256
 Kd 7.23 7.23 58.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.413 nM 8.85 Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A ce... 33724031
Adenosine receptor A1 Kd = 3.162 nM 8.5 Binding affinity to NLuc human A1 adenosine receptor expressed in HEK293-A cells... 33724031
Adenosine receptor A1 Ki = 9.772 nM 8.01 Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-C... 33724031
Adenosine receptor A1 Kd = 13.18 nM 7.88 Binding affinity to NanoLuc-human A1 adenosine receptor expressed in HEK293-A ce... 33724031
Adenosine receptor A1 Ki = 20.89 nM 7.68 Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A ce... 33724031
Adenosine receptor A2a Kd = 50.12 nM 7.3 Binding affinity to NLuc human A2A adenosine receptor expressed in HEK293-A cell... 33724031
Adenosine receptor A2b Kd = 54.95 nM 7.26 Binding affinity to NLuc human A2B adenosine receptor expressed in HEK293-A cell... 33724031
Adenosine receptor A3 Kd = 58.88 nM 7.23 Binding affinity to NLuc human A3 adenosine receptor expressed in HEK293-A cells... 33724031
Adenosine receptor A1 Ki = 1096.48 nM 5.96 Binding affinity to NanoLuc human A1 adenosine receptor expressed in HEK293-A ce... 33724031

Literature References

PubMed DOI Target Context # Activities
33724031 10.1021/acs.jmedchem.0c02067 Adenosine receptor A1 11
33724031 10.1021/acs.jmedchem.0c02067 Adenosine receptor A2a 2
33724031 10.1021/acs.jmedchem.0c02067 Adenosine receptor A2b 2
33724031 10.1021/acs.jmedchem.0c02067 Adenosine receptor A3 2

Data from ChEMBL 36 via Core Engine