Compound Detail
CHEMBL3108782
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CC(=O)Oc1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3108782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXLQNCLPTUVOQV-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
668.6
MW (Da)
5.91
ALogP
6
HBA
1
HBD
121.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 6.3867 | 100.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human 30M cells assessed as cell viability after 3 days by ... | 24900612 |
| NON-PROTEIN TARGET | IC50 | = | 272.5 | nM | 6.57 | Cytotoxicity against human 127EF cells assessed as cell viability after 3 days b... | 24900612 |
| NON-PROTEIN TARGET | IC50 | = | 332.0 | nM | 6.48 | Cytotoxicity against human 84EF cells assessed as cell viability after 3 days by... | 24900612 |
| NON-PROTEIN TARGET | IC50 | = | 435.5 | nM | 6.36 | Cytotoxicity against human 67EF cells assessed as cell viability after 3 days by... | 24900612 |
| NON-PROTEIN TARGET | IC50 | = | 1075.0 | nM | 5.97 | Cytotoxicity against human 73EF cells assessed as cell viability after 3 days by... | 24900612 |
| NON-PROTEIN TARGET | IC50 | = | 1145.0 | nM | 5.94 | Cytotoxicity against human 25EF cells assessed as cell viability after 3 days by... | 24900612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900612 | 10.1021/ml4003138 | Signal transducer and activator of transcription 3 | 7 |
| 24900612 | 10.1021/ml4003138 | NON-PROTEIN TARGET | 6 |
| 24900612 | 10.1021/ml4003138 | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 24900612 | 10.1021/ml4003138 | Tyrosine-protein kinase JAK2 | 2 |
| 24900612 | 10.1021/ml4003138 | Unchecked | 2 |
| 24900612 | 10.1021/ml4003138 | ADMET | 2 |
| 24900612 | 10.1021/ml4003138 | Tyrosine-protein kinase JAK1 | 1 |
| 24900612 | 10.1021/ml4003138 | Mitogen-activated protein kinase 3 | 1 |
| 24900612 | 10.1021/ml4003138 | RAC-alpha serine/threonine-protein kinase | 1 |
| 24900612 | 10.1021/ml4003138 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine