Compound Detail
CHEMBL3113734
UK-500001 🧪 Phase II
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🧪 Phase II
Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3ccc(F)c(F)c3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3113734 |
| Name | UK-500001 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | OHIUQAZROSYCMC-CALCHBBNSA-N |
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
12
Publications
2
Known Names
1
Indications
1
Mechanisms
Molecular Properties
499.5
MW (Da)
4.78
ALogP
5
HBA
3
HBD
100.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Phosphodiesterase isozyme 4 inhibitor | INHIBITOR | Phosphodiesterase isozyme 4 | ✓ | ✓ |
Indications
Pulmonary Disease, Chronic Obstructive
Activity Summary
IC50 6 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.42 | 9.31 | 0.4 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| PBMC CHEMBL613107 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Whole blood CHEMBL2367373 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 116.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 97.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.0017 | - | Homo sapiens |
| Fu | 0.017 | - | Rattus norvegicus |
| T1/2 | 7.6 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.38 | nM | 9.42 | Inhibition of PDE4B (unknown origin) | 32255344 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.38 | nM | 9.42 | Inhibition of PDE4D (unknown origin) | 32255344 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 0.38 | nM | 9.42 | Inhibition of PDE4A (unknown origin) | 32255344 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.631 | nM | 9.2 | Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintil... | 24785301 |
| PBMC | IC50 | = | 3.981 | nM | 8.4 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 24785301 |
| Whole blood | IC50 | = | 39.81 | nM | 7.4 | Antiinflammatory activity in rat whole blood assessed as inhibition of LPS-induc... | 24785301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24785301 | 10.1021/jm5001216 | Rattus norvegicus | 8 |
| 24785301 | 10.1021/jm5001216 | Whole blood | 2 |
| 24785301 | 10.1021/jm5001216 | Plasma | 2 |
| 24785301 | 10.1021/jm5001216 | No relevant target | 2 |
| 24400806 | 10.1021/jm401549m | No relevant target | 1 |
| 24785301 | 10.1021/jm5001216 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 24785301 | 10.1021/jm5001216 | PBMC | 1 |
| 24785301 | 10.1021/jm5001216 | Liver microsome | 1 |
| 24785301 | 10.1021/jm5001216 | Hepatocyte | 1 |
| 32255344 | 10.1021/acs.jmedchem.9b02170 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 32255344 | 10.1021/acs.jmedchem.9b02170 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 32255344 | 10.1021/acs.jmedchem.9b02170 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
Data from ChEMBL 36 via Core Engine