Compound Detail
CHEMBL4459627
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Cc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4459627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHRIKWUZKGNQKQ-IBGZPJMESA-N |
1
Targets
4
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
4.99
ALogP
4
HBA
5
HBD
128.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor CHEMBL4761 | IC50 | 8.1 | 8.05 | 7.9 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 90.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3795.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 43.11 | nM | Rattus norvegicus |
| T1/2 | 3.183 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Vd | 0.1 | l | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 8.0 | nM | 8.1 | Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... | 31910011 |
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 7.943 | nM | 8.1 | Antagonist at C3a receptor in human LAD2 cells assessed as inhibition of C3a-ind... | 31910011 |
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... | 31910011 |
| C3a anaphylatoxin chemotactic receptor | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of... | 31910011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910011 | 10.1021/acs.jmedchem.9b00927 | Rattus norvegicus | 14 |
| 31910011 | 10.1021/acs.jmedchem.9b00927 | C3a anaphylatoxin chemotactic receptor | 10 |
| 31910011 | 10.1021/acs.jmedchem.9b00927 | ADMET | 9 |
| 31910011 | 10.1021/acs.jmedchem.9b00927 | C5a anaphylatoxin chemotactic receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine