Compound Detail
CHEMBL451892
ECTEINASCIDIN 786 Enter ChEMBL ID:
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COc1cc2c(cc1O)CCN[C@]21C[S+]([O-])[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
Basic Information
| ChEMBL ID | CHEMBL451892 |
| Name | ECTEINASCIDIN 786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRCYSJADSSZEAZ-GEFZJANUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
786.9
MW (Da)
3.00
ALogP
15
HBA
3
HBD
195.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 0.15 | nM | 9.82 | Cytotoxicity against human KB cells | 12088444 |
| NON-PROTEIN TARGET | IC50 | = | 7.6 | nM | 8.12 | Cytotoxicity against breast cancer cells | 12088444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12088444 | 10.1021/np010485k | NON-PROTEIN TARGET | 1 |
| 12088444 | 10.1021/np010485k | KB | 1 |
| 12088444 | 10.1021/np010485k | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine