Compound Detail
CHEMBL1222577
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COc1ccc([C@H]2CC(=O)O[C@@H](C)C[C@@H](C)/C=C(\C)CCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc3c(Br)[nH]c4ccccc34)C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL1222577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDXNJDYUFVYSRN-OTIUKBQVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
709.7
MW (Da)
5.76
ALogP
6
HBA
3
HBD
129.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CA46 CHEMBL612566 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CA46 | IC50 | = | 10.0 | nM | 8.0 | Growth inhibition of human CA46 cells assessed as induction of actin assembly af... | 20678932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20678932 | 10.1016/j.bmcl.2010.07.023 | CA46 | 1 |
Data from ChEMBL 36 via Core Engine