Compound Detail
CHEMBL4638345
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CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4638345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZROHPAQERRFBQ-SANMLTNESA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
3.76
ALogP
5
HBA
3
HBD
125.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| CHO-K1 CHEMBL614031 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.26 | 4.26 | 54700.0 | 1 |
| HFL1 CHEMBL612547 | IC50 | 4.26 | 4.26 | 55200.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1910.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2030.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 16.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | IC50 | = | 8.35 | nM | 8.08 | Antagonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells... | 32285676 |
| NIH3T3 | IC50 | = | 18200.0 | nM | 4.74 | Cytotoxicity against mouse NIH/3T3 cells | 32285676 |
| CHO-K1 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against CHOK1 cells | 32285676 |
| Vero | IC50 | = | 54700.0 | nM | 4.26 | Cytotoxicity against African green monkey Vero cells | 32285676 |
| HFL1 | IC50 | = | 55200.0 | nM | 4.26 | Cytotoxicity against human HFL1 cells | 32285676 |
| L929 | IC50 | = | 64000.0 | nM | 4.19 | Cytotoxicity against mouse L929 cells | 32285676 |
Literature References
Data from ChEMBL 36 via Core Engine