Compound Detail
CHEMBL3785474
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CCCCCCN(CCCCCC)CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccccc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3785474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKSJVVHQOXOPHA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
7.95
ALogP
5
HBA
0
HBD
66.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.32 | 5.32 | 4770.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.19 | 6030.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.92 | 4.92 | 12010.0 | 1 |
| Bcap37 CHEMBL613842 | IC50 | 4.91 | 4.91 | 12190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 4770.0 | nM | 5.32 | Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA a... | 26900656 |
| NON-PROTEIN TARGET | IC50 | = | 6030.0 | nM | 5.22 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 26900656 |
| NON-PROTEIN TARGET | IC50 | = | 6870.0 | nM | 5.16 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 26900656 |
| HepG2 | IC50 | = | 12010.0 | nM | 4.92 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 26900656 |
| Bcap37 | IC50 | = | 12190.0 | nM | 4.91 | Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay | 26900656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26900656 | 10.1016/j.ejmech.2016.02.009 | NON-PROTEIN TARGET | 2 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | Telomerase reverse transcriptase | 1 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | HepG2 | 1 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | Bcap37 | 1 |
Data from ChEMBL 36 via Core Engine