Compound Detail
CHEMBL27008
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CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL27008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXCATCHPXHGZTJ-IZTVGRIKSA-N |
| Parent Compound | CHEMBL1178409 |
| Active Moiety | CHEMBL1178409 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
2.44
ALogP
6
HBA
5
HBD
188.7
PSA (Ų)
0.08
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.04 | 7.04 | 92.1 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 92.1 | nM | 7.04 | Inhibitory concentration against thrombin(FIIa). | - |
| Serine protease 1 | IC50 | = | 1010.0 | nM | 6.0 | Inhibitory concentration against trypsin. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00227-8 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Unchecked | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine