Compound Detail
CHEMBL3330046
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)C(CNc4ccc(C(=O)O)cc4)[C@H](CC[C@@H]21)[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL3330046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOLKWDBFLWZFPJ-VGHSQITKSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.15
ALogP
6
HBA
4
HBD
123.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.21 | 5.21 | 6130.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.17 | 5.17 | 6790.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.98 | 4.8033 | 10540.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.93 | 4.93 | 11710.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.45 | 4.45 | 35390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 6130.0 | nM | 5.21 | Antiproliferative activity against human KB cells after 48 hrs by MTT assay | 25164762 |
| B16 | IC50 | = | 6790.0 | nM | 5.17 | Antiproliferative activity against mouse B16 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 10540.0 | nM | 4.98 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 25164762 |
| A549 | IC50 | = | 11710.0 | nM | 4.93 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 16770.0 | nM | 4.78 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 25164762 |
| NON-PROTEIN TARGET | IC50 | = | 22260.0 | nM | 4.65 | Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay | 25164762 |
| ADMET | IC50 | = | 35390.0 | nM | 4.45 | 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 | 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 | KB | 1 |
| 25164762 | 10.1016/j.ejmech.2014.08.061 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine