Compound Detail
CHEMBL3417316
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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCO)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3417316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJYZENDLYHSAQT-ZRCCSVPJSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
493.7
MW (Da)
5.72
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.8 | 6.66 | 160.0 | 2 |
| SGC-7901 CHEMBL614909 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Telomerase reverse transcriptase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-... | 25812966 |
| NON-PROTEIN TARGET | IC50 | = | 160.0 | nM | 6.8 | Anticancer activity against human SGC7901 cells assessed as cell survival after ... | 25812966 |
| SGC-7901 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity in human SGC7901 cells assessed as reduction in cell viability incu... | 28754470 |
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Anticancer activity against human SMMC7721 cells assessed as cell survival after... | 25812966 |
| SMMC-7721 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity in human SMMC7721 cells assessed as reduction in cell viability inc... | 28754470 |
| MGC-803 | IC50 | = | 390.0 | nM | 6.41 | Anticancer activity against human MGC803 cells assessed as cell survival after 4... | 25812966 |
| HepG2 | IC50 | = | 610.0 | nM | 6.21 | Anticancer activity against human HepG2 cells assessed as cell survival after 48... | 25812966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25812966 | 10.1016/j.ejmech.2015.03.039 | SMMC-7721 | 4 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | HepG2 | 2 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | MGC-803 | 2 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | NON-PROTEIN TARGET | 2 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | Telomerase reverse transcriptase | 1 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | No relevant target | 1 |
| 28754470 | 10.1016/j.ejmech.2017.07.013 | SMMC-7721 | 1 |
| 28754470 | 10.1016/j.ejmech.2017.07.013 | SGC-7901 | 1 |
Data from ChEMBL 36 via Core Engine