Compound Detail
CHEMBL4165192
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6-c6c7ccc(=[N+](CC)CC)cc-7oc7cc(N(CC)CC)ccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4165192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRHROCVTRIFFPO-QOSCMTGXSA-N |
| Parent Compound | CHEMBL4299806 |
| Active Moiety | CHEMBL4299806 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
971.4
MW (Da)
14.36
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 6.33 | 6.33 | 470.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 6.27 | 6.27 | 540.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29684707 |
| SW-1736 | EC50 | = | 450.0 | nM | 6.35 | Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay | 29684707 |
| MCF7 | EC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29684707 |
| HT-29 | EC50 | = | 530.0 | nM | 6.28 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29684707 |
| FaDu | EC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against human FADU cells after 96 hrs by SRB assay | 29684707 |
| NIH3T3 | EC50 | = | 540.0 | nM | 6.27 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29684707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29684707 | 10.1016/j.ejmech.2018.04.031 | FaDu | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | A2780 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | HT-29 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | MCF7 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | NIH3T3 | 1 |
| 29684707 | 10.1016/j.ejmech.2018.04.031 | SW-1736 | 1 |
Data from ChEMBL 36 via Core Engine