Compound Detail
CHEMBL3401916
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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)N1CCCNCC1
Basic Information
| ChEMBL ID | CHEMBL3401916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTJLTUWTVNLZCS-KANAAYPNSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
594.9
MW (Da)
6.58
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.05
IC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.7 | 5.7 | 1990.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.62 | 5.62 | 2410.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.54 | 5.54 | 2850.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 5.49 | 5.49 | 3210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | EC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29960206 |
| HT-29 | EC50 | = | 1990.0 | nM | 5.7 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29960206 |
| MCF7 | EC50 | = | 2410.0 | nM | 5.62 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29960206 |
| HUVEC | IC50 | = | 2790.0 | nM | 5.55 | Antiproliferation activity against HUVEC cells after 48 hrs by CCK-8 assay | 25819335 |
| A2780 | EC50 | = | 2850.0 | nM | 5.54 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29960206 |
| A-375 | EC50 | = | 3210.0 | nM | 5.49 | Cytotoxicity against human A375 cells after 96 hrs by SRB assay | 29960206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25819335 | 10.1016/j.bmc.2015.03.022 | HUVEC | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | A-375 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | A2780 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | HT-29 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | MCF7 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | NIH3T3 | 1 |
| 29960206 | 10.1016/j.ejmech.2018.06.051 | SW-1736 | 1 |
Data from ChEMBL 36 via Core Engine