Compound Detail
CHEMBL338904
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
CCNC(=O)Nc1ccc(S[C@@H]2CC3=CC(=O)CC[C@]3(C)C3CC[C@]4(C)C(C(C)=O)CCC4C32)cc1
Basic Information
| ChEMBL ID | CHEMBL338904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCDQVPABFUIFRD-YIGGIIIASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
6.64
ALogP
4
HBA
2
HBD
75.3
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Breast cancer cell line CHEMBL614788 | EC50 | 6.16 | 6.025 | 700.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.0 | 5.91 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Breast cancer cell line | EC50 | = | 700.0 | nM | 6.16 | Concentration that reduces the difference in reversal of DOX accumulation betwee... | 11784143 |
| Unchecked | EC50 | = | 1000.0 | nM | 6.0 | Effect on reversal of DOX accumulation in MDA-435/LCC6 (Pgp-negative) cells. | 11784143 |
| Breast cancer cell line | EC50 | = | 1300.0 | nM | 5.89 | Concentration that reduces difference in reversal of [3H]VBL accumulation betwee... | 11784143 |
| Unchecked | EC50 | = | 1500.0 | nM | 5.82 | Effect on reversal of [3H]- VBL accumulation in MDA-435/LCC6 (Pgp-negative) cell... | 11784143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784143 | 10.1021/jm010126m | Breast cancer cell line | 7 |
| 11784143 | 10.1021/jm010126m | Unchecked | 4 |
| 11784143 | 10.1021/jm010126m | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine