Compound Detail
CHEMBL3086596
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C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3086596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NROKTTFNYHWXMQ-RBNDYAJOSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
509.8
MW (Da)
5.87
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.61 | 4.61 | 24500.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.58 | 4.58 | 26100.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 4.56 | 4.56 | 27700.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.53 | 4.53 | 29800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 21900.0 | nM | 4.66 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 24161703 |
| MCF7 | IC50 | = | 24600.0 | nM | 4.61 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 24161703 |
| NON-PROTEIN TARGET | IC50 | = | 24500.0 | nM | 4.61 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 24161703 |
| NIH3T3 | IC50 | = | 26100.0 | nM | 4.58 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 24161703 |
| 8505C | IC50 | = | 27700.0 | nM | 4.56 | Cytotoxicity against human 8505C cells after 96 hrs by SRB assay | 24161703 |
| A549 | IC50 | = | 29800.0 | nM | 4.53 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 24161703 |
| HT-29 | IC50 | = | 29500.0 | nM | 4.53 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 24161703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24161703 | 10.1016/j.ejmech.2013.10.016 | HT-29 | 6 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | A549 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | 8505C | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | NIH3T3 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | MCF7 | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | NON-PROTEIN TARGET | 1 |
| 24161703 | 10.1016/j.ejmech.2013.10.016 | A2780 | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 1 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine