Compound Detail
CHEMBL3417320
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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)N4CCN(CCN5CCOCC5)CC4)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3417320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRZPLLJDEMKYCK-MCLIRCHUSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
6.09
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.0 | 8100.0 | 2 |
| MGC-803 CHEMBL3706566 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 4.82 | 4.82 | 15170.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.79 | 4.79 | 16380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8100.0 | nM | 5.09 | Anticancer activity against human SGC7901 cells assessed as cell survival after ... | 25812966 |
| NON-PROTEIN TARGET | IC50 | = | 12320.0 | nM | 4.91 | Anticancer activity against human SMMC7721 cells assessed as cell survival after... | 25812966 |
| MGC-803 | IC50 | = | 13400.0 | nM | 4.87 | Anticancer activity against human MGC803 cells assessed as cell survival after 4... | 25812966 |
| Telomerase reverse transcriptase | IC50 | = | 15170.0 | nM | 4.82 | Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-... | 25812966 |
| HepG2 | IC50 | = | 16380.0 | nM | 4.79 | 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 | NON-PROTEIN TARGET | 2 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | MGC-803 | 1 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | HepG2 | 1 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | Telomerase reverse transcriptase | 1 |
| 25812966 | 10.1016/j.ejmech.2015.03.039 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine