Compound Detail
CHEMBL3401910
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C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](N)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3401910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQEJHJYEKQDOQE-SCAHIRPMSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.7
MW (Da)
6.23
ALogP
3
HBA
2
HBD
80.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 5.27 | 5.27 | 5320.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.25 | 5.05 | 5600.0 | 3 |
| A2780 CHEMBL614004 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 5320.0 | nM | 5.27 | Antiproliferation activity against HUVEC cells after 48 hrs by CCK-8 assay | 25819335 |
| NON-PROTEIN TARGET | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human A253 cells assessed as cell survival after 96 hrs by ... | 25618017 |
| A2780 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human A2780 cells assessed as cell survival after 96 hrs by... | 25618017 |
| HT-29 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by... | 25618017 |
| NON-PROTEIN TARGET | IC50 | = | 9900.0 | nM | 5.0 | Cytotoxicity against human DLD1 cells assessed as cell survival after 96 hrs by ... | 25618017 |
| NON-PROTEIN TARGET | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human HCT8 cells assessed as cell survival after 96 hrs by ... | 25618017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25618017 | 10.1016/j.ejmech.2015.01.039 | NON-PROTEIN TARGET | 3 |
| 25618017 | 10.1016/j.ejmech.2015.01.039 | A2780 | 3 |
| 25819335 | 10.1016/j.bmc.2015.03.022 | Vascular endothelial growth factor receptor 2 | 2 |
| 25819335 | 10.1016/j.bmc.2015.03.022 | HUVEC | 1 |
| 25618017 | 10.1016/j.ejmech.2015.01.039 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine