Compound Detail
CHEMBL4864133
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O=C(NCc1ccc(F)cc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4864133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMQRTHDFJIGKOK-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
1.98
ALogP
5
HBA
2
HBD
108.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.59 | 9.59 | 0.3 | 1 |
| Prolyl endopeptidase FAP CHEMBL4683 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.26 | nM | 9.59 | Inhibition of PREP (unknown origin) using fluorogenic substrate by spectrometric... | 34371463 |
| Prolyl endopeptidase FAP | IC50 | = | 0.44 | nM | 9.36 | Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells us... | 34371463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34371463 | 10.1016/j.ejmech.2021.113717 | Prolyl endopeptidase FAP | 1 |
| 34371463 | 10.1016/j.ejmech.2021.113717 | Dipeptidyl peptidase 4 | 1 |
| 34371463 | 10.1016/j.ejmech.2021.113717 | Unchecked | 1 |
| 34371463 | 10.1016/j.ejmech.2021.113717 | CCRF-CEM | 1 |
| 34371463 | 10.1016/j.ejmech.2021.113717 | HepG2 | 1 |
| 34371463 | 10.1016/j.ejmech.2021.113717 | HeLa | 1 |
| 34371463 | 10.1016/j.ejmech.2021.113717 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine