Compound Detail
CHEMBL3215424
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COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)OCC(O)CO
Basic Information
| ChEMBL ID | CHEMBL3215424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHQJNPRHBRYMRG-GWNBAFCESA-N |
7
Targets
7
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
706.6
MW (Da)
0.50
ALogP
17
HBA
4
HBD
216.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| MOLT-3 CHEMBL614176 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| MOVP-3 CHEMBL614133 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| VCR100 CHEMBL612802 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| ADR5000 cell line CHEMBL614266 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.608 | hr | Homo sapiens |
| T1/2 | 1.617 | hr | Homo sapiens |
| T1/2 | 0.1155 | hr | Homo sapiens |
| T1/2 | 0.9345 | hr | Homo sapiens |
| T1/2 | 8.568 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 5.7 | nM | 8.24 | Tested for cytotoxicity against Colon carcinoma type HT-29 cell line expressing ... | 11844671 |
| MOLT-3 | IC50 | = | 35.0 | nM | 7.46 | Tested for cytotoxicity against parental T-cell leukemia type Molt 3 cell line e... | 11844671 |
| MOVP-3 | IC50 | = | 50.0 | nM | 7.3 | Tested for cytotoxicity against VP 16 resistant Molt3 type MOVP-3 cell line expr... | 11844671 |
| SW480 | IC50 | = | 110.0 | nM | 6.96 | Tested for cytotoxicity against Colon adenocarcinoma resistant type SW480 cell l... | 11844671 |
| A2780 | IC50 | = | 580.0 | nM | 6.24 | Tested for cytotoxicity against Ovarian carcinoma parental type A2780 cell line ... | 11844671 |
| VCR100 | IC50 | = | 7600.0 | nM | 5.12 | Tested for cytotoxicity against T-lymphoblastoide VC resistant type VCR 100 cell... | 11844671 |
| ADR5000 cell line | IC50 | = | 38000.0 | nM | 4.42 | Tested for cytotoxicity against Doxo resistant A2780 type ADR5000 cell line expr... | 11844671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844671 | 10.1016/s0960-894x(01)00801-0 | Cholinesterase | 5 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | ADMET | 5 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | MOLT-3 | 1 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | MOVP-3 | 1 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | VCR100 | 1 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | HT-29 | 1 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | SW480 | 1 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | A2780 | 1 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | ADR5000 cell line | 1 |
Data from ChEMBL 36 via Core Engine