Compound Detail
CHEMBL1078098
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Basic Information
| ChEMBL ID | CHEMBL1078098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPXSFFZVSDWNTP-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
181.3
MW (Da)
2.82
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | EC50 | 5.59 | 5.455 | 2570.4 | 2 |
| HEK293 CHEMBL614818 | EC50 | 5.5 | 5.5 | 3162.3 | 1 |
| SH-SY5Y CHEMBL614910 | EC50 | 4.71 | 4.71 | 19498.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.68 | 4.68 | 21020.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 4.53 | 4.53 | 29500.0 | 1 |
| DG-75 CHEMBL2366199 | EC50 | 4.47 | 4.47 | 33760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | EC50 | = | 2570.4 | nM | 5.59 | Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... | 19717215 |
| HEK293 | EC50 | = | 3162.28 | nM | 5.5 | Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay | 19717215 |
| Sodium-dependent serotonin transporter | EC50 | = | 4786.3 | nM | 5.32 | Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel... | 19717215 |
| SH-SY5Y | EC50 | = | 19498.45 | nM | 4.71 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay | 19717215 |
| Unchecked | EC50 | = | 21020.0 | nM | 4.68 | Induction of apoptosis in human MUTU-I cells after 24 hrs by annexin V-propidium... | 19717215 |
| HL-60 | EC50 | = | 29500.0 | nM | 4.53 | Induction of apoptosis in human HL60 cells after 24 hrs by annexin V-propidium i... | 19717215 |
| DG-75 | EC50 | = | 33760.0 | nM | 4.47 | Induction of apoptosis in human DG75 cells after 72 hrs by annexin V-propidium i... | 19717215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19717215 | 10.1016/j.ejmech.2009.07.027 | Sodium-dependent serotonin transporter | 3 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | PBMC | 2 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | HL-60 | 2 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | Unchecked | 2 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | DG-75 | 2 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | HEK293 | 1 |
| 19717215 | 10.1016/j.ejmech.2009.07.027 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine