Compound Detail
CHEMBL4174720
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCCNCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4174720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXGIIPQMBJPPQQ-CJBAOGIUSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.9
MW (Da)
6.72
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.29 | 5.29 | 5110.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.97 | 4.97 | 10740.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.91 | 4.91 | 12300.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 4.73 | 4.73 | 18660.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 4.73 | 4.73 | 18660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 5110.0 | nM | 5.29 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29960206 |
| MCF7 | EC50 | = | 10740.0 | nM | 4.97 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29960206 |
| A2780 | EC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29960206 |
| NIH3T3 | EC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29960206 |
| A-375 | EC50 | = | 18660.0 | nM | 4.73 | Cytotoxicity against human A375 cells after 96 hrs by SRB assay | 29960206 |
| SW-1736 | EC50 | = | 18660.0 | nM | 4.73 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 29960206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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