Compound Detail
CHEMBL214292
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C/C1=C\[C@H]2OC(=O)[C@@H](CN3CCN(c4ccc(O)cc4)CC3)[C@@H]2CC/C(C)=C/CC1
Basic Information
| ChEMBL ID | CHEMBL214292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFMMRUIXWOLGNQ-UCHKZTAJSA-N |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
4.14
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.29 | 4.29 | 51700.0 | 1 |
| HBL-100 CHEMBL614811 | IC50 | 4.26 | 4.26 | 54700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.13 | 4.13 | 74700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 19300.0 | nM | 4.71 | Cytotoxicity against mouse NIH3T3 cell line | 16766184 |
| MIA PaCa-2 | IC50 | = | 51700.0 | nM | 4.29 | Cytotoxicity against human MiaPaca2 cell line | 16766184 |
| HBL-100 | IC50 | = | 54700.0 | nM | 4.26 | Cytotoxicity against human HBL100 cell line | 16766184 |
| A549 | IC50 | = | 74700.0 | nM | 4.13 | Cytotoxicity against human A549 cell line | 16766184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16766184 | 10.1016/j.bmcl.2006.05.083 | NIH3T3 | 4 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | DU-145 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | PA-1 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | K562 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | MIA PaCa-2 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | HBL-100 | 2 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | SW-620 | 1 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | KB | 1 |
| 16766184 | 10.1016/j.bmcl.2006.05.083 | A549 | 1 |
Data from ChEMBL 36 via Core Engine