Compound Detail
CHEMBL2029422
PF-4136309 🧪 Phase II
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🧪 Phase II
O=C(NCC(=O)N1CC[C@H](N[C@H]2CC[C@@](O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL2029422 |
| Name | PF-4136309 |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ZNSVOHSYDRPBGI-LXWOLXCRSA-N |
4
Targets
10
Activities
1
Assay Types
16
PK Parameters
20
Publications
4
Known Names
4
Indications
1
Mechanisms
Molecular Properties
568.6
MW (Da)
3.31
ALogP
7
HBA
3
HBD
120.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| C-C chemokine receptor type 2 antagonist | ANTAGONIST | C-C chemokine receptor type 2 | ✓ | ✓ |
Indications
Carcinoma, Pancreatic Ductal Hepatitis C, Chronic Osteoarthritis, Knee Pancreatic Neoplasms
Activity Summary
IC50 10 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.3 | 8.438 | 0.5 | 5 |
| C-C chemokine receptor type 2 CHEMBL1293204 | IC50 | 8.55 | 8.22 | 2.8 | 2 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 7.8 | 7.785 | 16.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1548.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20219.42 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 23.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 610.0 | nM | Rattus norvegicus |
| Cmax | 20039.0 | nM | Canis lupus familiaris |
| F | 78.0 | % | Rattus norvegicus |
| F | 78.0 | % | Canis lupus familiaris |
| Fu | 0.23 | - | Homo sapiens |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
| T1/2 | 0.04167 | hr | Rattus norvegicus |
| T1/2 | 1.483 | hr | Homo sapiens |
| T1/2 | 3.2 | hr | Canis lupus familiaris |
| Tmax | 1.2 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724801 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058577 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5058577 | U2OS | 304 |
| - | 10.6019/CHEMBL5724801 | U2OS | 304 |
| - | 10.6019/CHEMBL5058577 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5724801 | Fibroblast | 304 |
| 24900280 | 10.1021/ml200199c | C-C chemokine receptor type 2 | 9 |
| 24900280 | 10.1021/ml200199c | Canis familiaris | 8 |
| 24900280 | 10.1021/ml200199c | Rattus norvegicus | 8 |
| - | 10.6019/CHEMBL5058564 | U2OS | 7 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
Data from ChEMBL 36 via Core Engine