Compound Detail
CHEMBL2437224
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C[S+]([O-])CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2437224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPCLOYOGYNGFSX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040548 |
| Active Moiety | CHEMBL3040548 |
4
Targets
4
Activities
1
Assay Types
13
PK Parameters
8
Publications
0
Known Names
Molecular Properties
565.1
MW (Da)
6.47
ALogP
7
HBA
2
HBD
95.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.65 | 7.65 | 22.5 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.53 | 7.53 | 29.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4309.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 53236.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4295.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 50299.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1141.45 | nM | Rattus norvegicus |
| Cmax | 15716.64 | nM | Rattus norvegicus |
| F | 187.0 | % | Rattus norvegicus |
| MRT | 5.88 | hr | Rattus norvegicus |
| MRT | 5.38 | hr | Rattus norvegicus |
| T1/2 | 2.64 | hr | Rattus norvegicus |
| T1/2 | 2.32 | hr | Rattus norvegicus |
| Tmax | 4.5 | hr | Rattus norvegicus |
| Tmax | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 8.5 | nM | 8.07 | Inhibition of HER-2 (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 ... | 24121234 |
| Epidermal growth factor receptor | IC50 | = | 13.0 | nM | 7.89 | Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 h... | 24121234 |
| BT-474 | IC50 | = | 22.5 | nM | 7.65 | Cytotoxicity against human BT474 cells after 72 hrs by SRB assay | 24121234 |
| NCI-N87 | IC50 | = | 29.4 | nM | 7.53 | Cytotoxicity against human NCI-N87 cells after 72 hrs by SRB assay | 24121234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Rattus norvegicus | 13 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Mus musculus | 6 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | NCI-N87 | 2 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | BT-474 | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | Epidermal growth factor receptor | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | SK-OV-3 | 1 |
| 24121234 | 10.1016/j.ejmech.2013.09.032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine