Compound Detail
CHEMBL4458645
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CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4458645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWUPCGNMNWPVBU-BYAHIMNHSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
2868.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.34
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor pathway inhibitor CHEMBL3713062 | IC50 | 5.54 | 5.54 | 2873.0 | 2 |
| Tissue factor pathway inhibitor CHEMBL3713062 | EC50 | 5.34 | 5.34 | 4550.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor pathway inhibitor | IC50 | = | 2873.0 | nM | 5.54 | Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep... | - |
| Tissue factor pathway inhibitor | IC50 | = | 2873.0 | nM | 5.54 | Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep... | - |
| Tissue factor pathway inhibitor | EC50 | = | 4550.0 | nM | 5.34 | Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assesse... | - |
| Tissue factor pathway inhibitor | EC50 | = | 4550.0 | nM | 5.34 | Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assesse... | - |
Data from ChEMBL 36 via Core Engine