Compound Detail
CHEMBL4218031
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CC1(C)CC[C@]2(C(=O)N(CC(=O)NC(C)(C)C)Cc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4218031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSFXIBSOHWOIAJ-WSFOOKTCSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
659.0
MW (Da)
9.09
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.94 | 4.94 | 11500.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 4.94 | 4.94 | 11400.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.87 | 4.87 | 13500.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.83 | 4.83 | 14800.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.75 | 4.75 | 17800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | EC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| 518A2 | EC50 | = | 11400.0 | nM | 4.94 | Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| HT-29 | EC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| A2780 | EC50 | = | 13500.0 | nM | 4.87 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| MCF7 | EC50 | = | 14800.0 | nM | 4.83 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| FaDu | EC50 | = | 17800.0 | nM | 4.75 | 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