Compound Detail
CHEMBL448144
ECTEINASCIDIN 770 Enter ChEMBL ID:
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COc1cc2c(cc1O)CCN[C@]21CS[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 | CHEMBL448144 |
| Name | ECTEINASCIDIN 770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGFXHQYUWCGGLL-QWIBJBKUSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
770.9
MW (Da)
3.99
ALogP
15
HBA
3
HBD
172.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 10.47 | 10.47 | 0.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 9.22 | 9.07 | 0.6 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| DU-145 CHEMBL613508 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| QG-56 CHEMBL612268 | IC50 | 8.62 | 8.515 | 2.4 | 2 |
| DLD-1 CHEMBL614285 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 0.034 | nM | 10.47 | Cytotoxicity against human KB cells | 12088444 |
| HCT-116 | IC50 | = | 0.6 | nM | 9.22 | Cytotoxicity against human HCT116 cells after 4 days by MTT assay | 21752654 |
| NCI-H460 | IC50 | = | 0.64 | nM | 9.19 | Cytotoxicity against human NCI-H460 cells after 4 days | 14640515 |
| DU-145 | IC50 | = | 0.81 | nM | 9.09 | Cytotoxicity against human DU145 cells after 4 days by MTT assay | 21752654 |
| HCT-116 | IC50 | = | 1.2 | nM | 8.92 | Cytotoxicity against human HCT116 cells after 4 days | 14640515 |
| DLD-1 | IC50 | = | 2.4 | nM | 8.62 | Cytotoxicity against human DLD1 cells after 4 days | 14640515 |
| QG-56 | IC50 | = | 2.4 | nM | 8.62 | Cytotoxicity against human QG56 cells after 4 days by MTT assay | 21752654 |
| NON-PROTEIN TARGET | IC50 | = | 2.5 | nM | 8.6 | Cytotoxicity against breast cancer cells | 12088444 |
| QG-56 | IC50 | = | 3.9 | nM | 8.41 | Cytotoxicity against human QG56 cells after 4 days | 14640515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640515 | 10.1021/np030262p | HCT-116 | 1 |
| 14640515 | 10.1021/np030262p | QG-56 | 1 |
| 14640515 | 10.1021/np030262p | NCI-H460 | 1 |
| 14640515 | 10.1021/np030262p | DLD-1 | 1 |
| 12088444 | 10.1021/np010485k | NON-PROTEIN TARGET | 1 |
| 12088444 | 10.1021/np010485k | KB | 1 |
| 12088444 | 10.1021/np010485k | Mycobacterium tuberculosis | 1 |
| 21752654 | 10.1016/j.bmc.2011.06.047 | DU-145 | 1 |
| 21752654 | 10.1016/j.bmc.2011.06.047 | QG-56 | 1 |
| 21752654 | 10.1016/j.bmc.2011.06.047 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine