Compound Detail
CHEMBL3958700
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CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)Nc5ccncc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3958700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKEJDPWXQCELEY-CRLUNGDGSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
8.15
ALogP
6
HBA
1
HBD
94.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.08 | 5.0517 | 8300.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | EC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human 518A2 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human A2780 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human 8505C cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 9000.0 | nM | 5.05 | Cytotoxicity against human MCF7 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human HT-29 cells measured after 96 hrs by SRB assay | 27416552 |
| NON-PROTEIN TARGET | EC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against human A549 cells measured after 96 hrs by SRB assay | 27416552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27416552 | 10.1016/j.ejmech.2016.06.053 | NON-PROTEIN TARGET | 6 |
| 27416552 | 10.1016/j.ejmech.2016.06.053 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine