Compound Detail
CHEMBL376972
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
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@@H](C)N(C)C(=O)CCC(C)(C)S)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL376972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFCFGYGEYRIEBE-RMQMFBOMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
780.4
MW (Da)
5.00
ALogP
11
HBA
3
HBD
156.5
PSA (Ų)
0.19
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 3.3 | nM | 8.48 | Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as... | 16821799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821799 | 10.1021/jm060319f | SK-BR-3 | 1 |
| 16821799 | 10.1021/jm060319f | KB | 1 |
Data from ChEMBL 36 via Core Engine