Compound Detail
CHEMBL4202937
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C=CCN(CC(=O)NCC(=O)OC)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4202937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPSIUAYZIUSEAD-HMXQJACTSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
666.9
MW (Da)
7.02
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.96 | 4.96 | 11100.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| MCF7 | EC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| A549 | EC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| NIH3T3 | EC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| 518A2 | EC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| HT-29 | EC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| FaDu | EC50 | = | 12200.0 | nM | 4.91 | 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 | 518A2 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | A2780 | 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 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine