Compound Detail
CHEMBL113
CAFFEINE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL113 |
| Name | CAFFEINE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
25
Targets
230
Activities
4
Assay Types
30
PK Parameters
20
Publications
30
Known Names
20
Indications
1
Mechanisms
Molecular Properties
194.2
MW (Da)
-1.03
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1948 |
| Availability | OTC |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Adenosine receptor antagonist | ANTAGONIST | Adenosine receptor | ✓ | ✓ |
Indications
Apnea Attention Deficit Disorder with Hyperactivity Migraine Disorders Pain Alzheimer Disease Atrial Fibrillation Back Pain Bronchopulmonary Dysplasia Common Cold Coronary Disease Dysmenorrhea Headache Hypoxia Intermittent Claudication Low Back Pain Migraine with Aura Migraine without Aura Multiple Sclerosis, Relapsing-Remitting Neck Pain Obesity
ATC Classification
D11AX26
caffeine
Level 1: DERMATOLOGICALS
Level 2: OTHER DERMATOLOGICAL PREPARATIONS
N06BC01
caffeine
Level 1: NERVOUS SYSTEM
Level 2: PSYCHOANALEPTICS
Activity Summary
Ki 159 meas. best 5.61
IC50 62 meas. best 5.14
Kd 5 meas. best 6.16
EC50 4 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | Kd | 6.16 | 6.16 | 690.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.61 | 4.7271 | 2480.0 | 21 |
| Adenosine receptor A2a CHEMBL251 | Kd | 5.26 | 4.93 | 5510.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.14 | 5.12 | 7250.0 | 2 |
| Nuclear receptor subfamily 2 group E member 1 CHEMBL1961788 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.03 | 4.5141 | 9400.0 | 22 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 5.02 | 4.855 | 9600.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 5.0 | 4.6163 | 10000.0 | 19 |
| Guanine deaminase CHEMBL3129 | Ki | 5.0 | 4.995 | 10000.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.97 | 4.476 | 10700.0 | 15 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.9 | 4.8822 | 12589.2 | 9 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| Adenosine receptor CHEMBL2111386 | Ki | 4.82 | 4.452 | 15000.0 | 5 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.77 | 4.4494 | 17000.0 | 36 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | IC50 | 4.73 | 4.4833 | 18600.0 | 3 |
| Adenosine receptor A2b CHEMBL2237 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.57 | 4.4467 | 27000.0 | 12 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
| Adenosine receptor A2b CHEMBL2592 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Kd | 4.35 | 4.35 | 45000.0 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | EC50 | 4.34 | 4.34 | 45800.0 | 2 |
| Adenosine receptor A2a CHEMBL2605 | Ki | 4.3 | 4.25 | 50000.0 | 4 |
| Unchecked CHEMBL612545 | Ki | 4.3 | 4.15 | 50000.0 | 2 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310 | EC50 | 4.21 | 4.21 | 61800.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
| Phosphodiesterase 1 CHEMBL2111322 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 4.13 | 4.095 | 74900.0 | 6 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | Kd | 4.07 | 4.07 | 85000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.04 | 4.0133 | 92000.0 | 3 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | EC50 | 4.02 | 4.02 | 95900.0 | 1 |
| Adenosine receptor A1 CHEMBL2304404 | Ki | 4.0 | 4.0 | 100000.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 2.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 2.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 3.1 | mL.min-1.kg-1 | Macaca |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | - | - | Homo sapiens |
| CL | 2.79 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.09 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 6.3 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 1.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | - | - | Homo sapiens |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 2.0 | mL.min-1.g-1 | Homo sapiens |
| F | 80.0 | % | Homo sapiens |
| F | 100.0 | % | Homo sapiens |
| F | 98.0 | % | Homo sapiens |
| F | 100.0 | % | Homo sapiens |
| Fu | 0.64 | - | - |
| Fu | 0.543 | - | - |
| Fu | 0.64 | - | Homo sapiens |
| Fu | 0.64 | - | Homo sapiens |
| Fu | 0.64 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine