Compound Detail
CHEMBL403225
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL403225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHTUORKUWBDRBX-SSDOTTSWSA-N |
3
Targets
5
Activities
4
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
400.9
MW (Da)
3.26
ALogP
7
HBA
3
HBD
90.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.32
EC50 1 meas. best 6.51
IC50 1 meas. best 9.0
Kd 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| CX3C chemokine receptor 1 CHEMBL4843 | EC50 | 6.51 | 6.51 | 307.8 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.08 | 5.08 | 8406.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.67 | mL.min-1.g-1 | Homo sapiens |
| CL | 17.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 19.91 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| F | 81.0 | % | Rattus norvegicus |
| Fu | 0.0008 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 cells... | 18240390 |
| C-X-C chemokine receptor type 2 | Kd | = | 1.995 | nM | 8.7 | Binding affinity to CXCR2 (unknown origin) expressed in HEK293 cells | 37523859 |
| C-X-C chemokine receptor type 2 | Ki | = | 4.786 | nM | 8.32 | Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK29... | 37523859 |
| CX3C chemokine receptor 1 | EC50 | = | 307.81 | nM | 6.51 | GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1 | - |
| 5-hydroxytryptamine receptor 1B | Ki | = | 8406.21 | nM | 5.08 | PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724696 | U2OS | 24 |
| - | 10.6019/CHEMBL5724696 | TERT-RPE1 | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 9 |
| - | 10.6019/CHEMBL4689842 | U2OS | 8 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine