Compound Detail
CHEMBL4470708
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CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CCCNC(=N)N
Basic Information
| ChEMBL ID | CHEMBL4470708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQFCPMGWRDSFJA-VGWMRTNUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
-5.07
ALogP
9
HBA
12
HBD
320.6
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.44 | 6.44 | 360.0 | 1 |
| Coagulation factor XII CHEMBL2821 | Ki | 5.62 | 5.62 | 2390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 360.0 | nM | 6.44 | Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubate... | 27434175 |
| Coagulation factor XII | Ki | = | 2390.0 | nM | 5.62 | Inhibition of factor 12a (unknown origin) using Ac-QRFRpNA as substrate incubate... | 27434175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Coagulation factor X | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Coagulation factor XII | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine