Compound Detail
CHEMBL3904040
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3904040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQKASCXUYDFZKD-URURHIFTSA-N |
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
2460.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.8
IC50 3 meas. best 7.58
Kd 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.1 | 8.1 | 8.0 | 1 |
| Tissue factor pathway inhibitor CHEMBL3713062 | IC50 | 7.58 | 7.58 | 26.0 | 3 |
| Tissue factor pathway inhibitor CHEMBL3713062 | EC50 | 6.8 | 6.8 | 160.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 8.0 | nM | 8.1 | Binding affinity to C-terminal 10x-His-tagged human TFPI-1 (29 to 282 residues) ... | - |
| Tissue factor pathway inhibitor | IC50 | = | 26.0 | nM | 7.58 | Binding affinity to immobilized human TFPI-1alpha assessed as inhibition of biot... | - |
| Tissue factor pathway inhibitor | IC50 | = | 26.0 | nM | 7.58 | Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep... | - |
| Tissue factor pathway inhibitor | IC50 | = | 26.0 | nM | 7.58 | Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep... | - |
| Tissue factor pathway inhibitor | EC50 | = | 160.0 | nM | 6.8 | Inhibition of TFPI (unknown origin) using FXa-specific chromogenic substrate S22... | - |
| Tissue factor pathway inhibitor | EC50 | = | 160.0 | nM | 6.8 | Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assesse... | - |
| Tissue factor pathway inhibitor | EC50 | = | 160.0 | nM | 6.8 | Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assesse... | - |
Data from ChEMBL 36 via Core Engine