Compound Detail
CHEMBL4208704
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CC(C)NC(=O)CN(Cc1ccoc1)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4208704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKMXUJQNQQXSIW-DMCXIZEISA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
635.0
MW (Da)
8.30
ALogP
4
HBA
2
HBD
82.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.31 | 5.31 | 4900.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.31 | 5.31 | 4900.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.23 | 5.23 | 5900.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| MCF7 | EC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| 518A2 | EC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| NIH3T3 | EC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| A2780 | EC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| FaDu | EC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay | 29529499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29529499 | 10.1016/j.ejmech.2018.02.060 | A2780 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | 518A2 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | HT-29 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | MCF7 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | A549 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | FaDu | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine