Compound Detail
CHEMBL3330033
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Cc1ccc(NCC2C(=O)[C@@]34[C@H](O)C[C@@H]5C(C)(C)C(=O)CC[C@@]5(C)[C@@H]3CC[C@@H]2[C@H]4O)cc1
Basic Information
| ChEMBL ID | CHEMBL3330033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWHFPFLQUUFTCA-AUGGPXOQSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
3.76
ALogP
5
HBA
3
HBD
86.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.14 | 5.14 | 7220.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.07 | 5.07 | 8540.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 4.92 | 8920.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.97 | 4.97 | 10610.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.68 | 4.68 | 21100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 7220.0 | nM | 5.14 | Antiproliferative activity against human KB cells after 48 hrs by MTT assay | 25164762 |
| B16 | IC50 | = | 8540.0 | nM | 5.07 | Antiproliferative activity against mouse B16 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 8920.0 | nM | 5.05 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 25164762 |
| A549 | IC50 | = | 10610.0 | nM | 4.97 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 12150.0 | nM | 4.92 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 16140.0 | nM | 4.79 | Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay | 25164762 |
| ADMET | IC50 | = | 21100.0 | nM | 4.68 | Antiproliferative activity against human HL7702 cells after 48 hrs by MTT assay | 25164762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25164762 | 10.1016/j.ejmech.2014.08.061 | KB | 16 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | NON-PROTEIN TARGET | 3 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | B16 | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | A549 | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | ADMET | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | No relevant target | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine