Compound Detail
CHEMBL397915
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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL397915 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MDNRBNZIOBQHHK-KWBADKCTSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
-3.12
ALogP
7
HBA
9
HBD
249.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 5.22 | 5.0733 | 6000.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of fibrinogen binding to activated human platelets | - |
| Integrin alpha-IIb/beta-3 | IC50 | = | 10000.0 | nM | 5.0 | Ability to inhibit the aggregation of fixed human platelets | 9651154 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human platelet aggregation | - |
| Unchecked | IC50 | = | 98000.0 | nM | 4.01 | Inhibition of platelet aggregation in human-platelet rich plasma(h-PRP) induced ... | 1447740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17571867 | 10.1021/jm070242a | Mus musculus | 14 |
| 14592509 | 10.1016/j.bmcl.2003.08.041 | Oryctolagus cuniculus | 6 |
| 16797986 | 10.1016/j.bmcl.2006.06.024 | Oryctolagus cuniculus | 6 |
| 17827017 | 10.1016/j.bmc.2007.08.022 | Plasma | 6 |
| 18325772 | 10.1016/j.bmc.2008.01.022 | Blood | 6 |
| 14592509 | 10.1016/j.bmcl.2003.08.041 | Rattus norvegicus | 3 |
| 1447740 | 10.1021/jm00101a017 | Unchecked | 3 |
| 18325772 | 10.1016/j.bmc.2008.01.022 | Aorta | 3 |
| - | 10.1016/S0960-894X(97)00311-9 | Integrin alpha-IIb/beta-3 | 2 |
| 16797986 | 10.1016/j.bmcl.2006.06.024 | Rattus norvegicus | 2 |
| 17827017 | 10.1016/j.bmc.2007.08.022 | Rattus norvegicus | 2 |
| 18325772 | 10.1016/j.bmc.2008.01.022 | Rattus norvegicus | 2 |
| 1447740 | 10.1021/jm00101a017 | Integrin alpha-IIb/beta-3 | 1 |
| 1447740 | 10.1021/jm00101a017 | Integrin alpha-V/beta-3 | 1 |
| 9651154 | 10.1021/jm9801096 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine