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Compound Detail

CHEMBL447664

VIPADENANT
🧪 Phase II
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🧪 Phase II
Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447664
Name VIPADENANT
Phase Phase II
Structure Type MOL
InChI Key HQSBCDPYXDGTCL-UHFFFAOYSA-N

Known Names

BIIB-014 Biib014 CEB-4520 V-2006 V2006 VER-11135 VER-A-00-11 VER-A-00049 VER-A00-11 VER-A00049 VER-ADO-49 Vipadenant
4
Targets
14
Activities
2
Assay Types
7
PK Parameters
20
Publications
12
Known Names
1
Indications
1
Mechanisms

Molecular Properties

321.3
MW (Da)
2.00
ALogP
8
HBA
2
HBD
121.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -adenant
USAN Year 2009

Extended Properties

Molecular Formula C16H15N7O
MW 321.34
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.96

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adenosine A2a receptor antagonist ANTAGONIST Adenosine receptor A2a ✓ ✓

Indications

Parkinson Disease

Activity Summary

Ki 10 meas. best 9.1
Kd 4 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Kd 9.2 9.2 0.6 1
Adenosine receptor A2a
CHEMBL251
 Ki 9.1 8.9425 0.8 4
Adenosine receptor A2b
CHEMBL255
 Kd 7.5 7.5 31.6 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.2 7.2 63.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.17 7.17 68.0 2
Adenosine receptor A1
CHEMBL226
 Kd 7.0 7.0 100.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.0 6.0 1005.0 2
Adenosine receptor A3
CHEMBL256
 Kd 5.8 5.8 1584.9 1

Pharmacokinetic Data

Parameter Value Units Species
F 35.0 % Rattus norvegicus
KA 0.58 nM Homo sapiens
KA 95.0 nM Homo sapiens
KA 31.0 nM Homo sapiens
KA 1500.0 nM Homo sapiens
T1/2 2.0 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Kd = 0.631 nM 9.2 Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells tr... 19072055
Adenosine receptor A2a Ki = 0.79 nM 9.1 Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillat... 35390714
Adenosine receptor A2a Ki = 1.3 nM 8.89 Displacement of radioligand from human recombinant adenosine A2A receptor at 21 ... 19072055
Adenosine receptor A2a Ki = 1.3 nM 8.89 Inhibition of human recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 1.3 nM 8.89 Antagonist activity at adenosine A2A receptor (unknown origin) 34695776
Adenosine receptor A2b Kd = 31.62 nM 7.5 Antagonist activity at human adenosine A2B receptor expressed in CHO-K1 cells by... 19072055
Adenosine receptor A2b Ki = 63.0 nM 7.2 Displacement of radioligand from human recombinant adenosine A2B receptor at 21 ... 19072055
Adenosine receptor A2b Ki = 63.0 nM 7.2 Inhibition of human recombinant adenosine receptor A2b 24164628
Adenosine receptor A1 Ki = 68.0 nM 7.17 Displacement of radioligand from human recombinant adenosine A1 receptor at 21 d... 19072055
Adenosine receptor A1 Ki = 68.0 nM 7.17 Inhibition of human recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Kd = 100.0 nM 7.0 Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells by ... 19072055
Adenosine receptor A3 Ki = 1005.0 nM 6.0 Displacement of radioligand from human recombinant adenosine A3 receptor at 21 d... 19072055
Adenosine receptor A3 Ki = 1005.0 nM 6.0 Inhibition of human recombinant adenosine A3 receptor 24164628
Adenosine receptor A3 Kd = 1584.89 nM 5.8 Antagonist activity at human adenosine A3 receptor expressed in CHO-K1 cells by ... 19072055

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 Fibroblast 7
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5058564 HEK-293T 4
24164628 10.1021/jm4011669 Unchecked 3
19072055 10.1021/jm800961g Adenosine receptor A3 3
19072055 10.1021/jm800961g Rattus norvegicus 3
19072055 10.1021/jm800961g Adenosine receptor A2a 3
19072055 10.1021/jm800961g Adenosine receptor A1 3
19072055 10.1021/jm800961g Adenosine receptor A2b 3

Data from ChEMBL 36 via Core Engine