Compound Detail
CHEMBL116297
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N=C(N)N1CCCC(C[C@@H](NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nccs2)C1
Basic Information
| ChEMBL ID | CHEMBL116297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBTNEZJRUOUOHC-GLCCWIKHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
1.64
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.5 | 4.5 | 31600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 137.0 | nM | 6.86 | In vitro inhibitory activity against thrombin(FIIa) | 9873743 |
| Serine protease 1 | IC50 | = | 31600.0 | nM | 4.5 | In vitro inhibitory activity against trypsin | 9873743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Prothrombin | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Serine protease 1 | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Thrombin & trypsin | 1 |
| 9873743 | 10.1016/s0960-894x(98)00613-1 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine