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Compound Detail

CHEMBL4215754

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COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215754
Phase Preclinical
Structure Type MOL
InChI Key CQEIDBVNJDOWJV-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names

Molecular Properties

568.6
MW (Da)
1.47
ALogP
14
HBA
1
HBD
133.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29FN10O3S
MW 568.64
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.89

Activity Summary

Ki 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.4 9.11 0.4 2
Adenosine receptor A2a
CHEMBL302
 Ki 9.36 9.36 0.4 1
Adenosine receptor A1
CHEMBL226
 Ki 5.77 5.77 1700.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2047.1 ng.hr.mL-1 Rattus norvegicus
AUC 1251.01 ng.hr.mL-1 Rattus norvegicus
CL 45.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 600.0 nM Rattus norvegicus
F 32.0 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.4 nM 9.4 Antagonist activity at human A2A receptor expressed in HEK293 cell membranes ass... 28835798
Adenosine receptor A2a Ki = 0.44 nM 9.36 Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induc... 28835798
Adenosine receptor A2a Ki = 1.5 nM 8.82 Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... 28835798
Adenosine receptor A1 Ki = 1700.0 nM 5.77 Displacement of [3H]-DPCPX from human A1 receptor expressed in HEK293 cell membr... 28835798
Adenosine receptor A2b Ki = 5000.0 nM 5.3 Displacement of [3H]-MRS-1754 from human A2B receptor expressed in HEK293 cell m... 28835798

Literature References

PubMed DOI Target Context # Activities
28835798 10.1021/acsmedchemlett.7b00175 Rattus norvegicus 16
28835798 10.1021/acsmedchemlett.7b00175 ADMET 11
28835798 10.1021/acsmedchemlett.7b00175 Adenosine receptor A2a 3
28835798 10.1021/acsmedchemlett.7b00175 Unchecked 3
28835798 10.1021/acsmedchemlett.7b00175 No relevant target 3
28835798 10.1021/acsmedchemlett.7b00175 Adenosine receptor A1 2
28835798 10.1021/acsmedchemlett.7b00175 Adenosine receptor A2b 2
28835798 10.1021/acsmedchemlett.7b00175 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28835798 10.1021/acsmedchemlett.7b00175 Adenosine receptor A3 1
28835798 10.1021/acsmedchemlett.7b00175 Cytochrome P450 3A4 1
28835798 10.1021/acsmedchemlett.7b00175 Cytochrome P450 1A2 1
28835798 10.1021/acsmedchemlett.7b00175 Cytochrome P450 2C9 1
28835798 10.1021/acsmedchemlett.7b00175 Cytochrome P450 2C19 1
28835798 10.1021/acsmedchemlett.7b00175 Cytochrome P450 2D6 1
28835798 10.1021/acsmedchemlett.7b00175 HepG2 1
28835798 10.1021/acsmedchemlett.7b00175 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine