Compound Detail
CHEMBL555201
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Basic Information
| ChEMBL ID | CHEMBL555201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNJNNCPPISFBGR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL405130 |
| Active Moiety | CHEMBL405130 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
3.10
ALogP
6
HBA
2
HBD
76.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.29 | 4.29 | 51472.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.13 | 4.13 | 74595.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.03 | 4.03 | 92994.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Epidermal growth factor receptor autophosphorylation. | - |
| Tyrosine-protein kinase Lck | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of p56 Lck tyrosine kinase in Jurkat cells where p56lck autophosphory... | - |
| HeLa | IC50 | = | 51472.0 | nM | 4.29 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 21185195 |
| SK-OV-3 | IC50 | = | 74595.0 | nM | 4.13 | Cytotoxicity against human SKOV3 cells after 48 hrs by MTT assay | 21185195 |
| HT-29 | IC50 | = | 92994.0 | nM | 4.03 | Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay | 21185195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00034-6 | Tyrosine-protein kinase Lck | 1 |
| - | 10.1016/S0960-894X(97)00034-6 | Epidermal growth factor receptor | 1 |
| 21185195 | 10.1016/j.bmc.2010.11.057 | Tyrosine-protein kinase JAK2 | 1 |
| 21185195 | 10.1016/j.bmc.2010.11.057 | HeLa | 1 |
| 21185195 | 10.1016/j.bmc.2010.11.057 | SK-OV-3 | 1 |
| 21185195 | 10.1016/j.bmc.2010.11.057 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine