Compound Detail
CHEMBL3215425
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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)OCC1COC(C)(C)O1
Basic Information
| ChEMBL ID | CHEMBL3215425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCWSQAKOPTZCOD-XTKRJMTKSA-N |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
746.7
MW (Da)
2.30
ALogP
17
HBA
2
HBD
194.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| MOLT-3 CHEMBL614176 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| MOVP-3 CHEMBL614133 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| VCR100 CHEMBL612802 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| ADR5000 cell line CHEMBL614266 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.386 | hr | Sus scrofa |
| T1/2 | 12.51 | hr | Sus scrofa |
| T1/2 | 0.2362 | hr | Sus scrofa |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 3.5 | nM | 8.46 | Tested for cytotoxicity against Colon carcinoma type HT-29 cell line expressing ... | 11844671 |
| MOLT-3 | IC50 | = | 10.0 | nM | 8.0 | Tested for cytotoxicity against parental T-cell leukemia type Molt 3 cell line e... | 11844671 |
| MOVP-3 | IC50 | = | 12.0 | nM | 7.92 | Tested for cytotoxicity against VP 16 resistant Molt3 type MOVP-3 cell line expr... | 11844671 |
| A2780 | IC50 | = | 90.0 | nM | 7.05 | Tested for cytotoxicity against Ovarian carcinoma parental type A2780 cell line ... | 11844671 |
| SW480 | IC50 | = | 110.0 | nM | 6.96 | Tested for cytotoxicity against Colon adenocarcinoma resistant type SW480 cell l... | 11844671 |
| VCR100 | IC50 | = | 3200.0 | nM | 5.5 | Tested for cytotoxicity against T-lymphoblastoide VC resistant type VCR 100 cell... | 11844671 |
| ADR5000 cell line | IC50 | = | 6500.0 | nM | 5.19 | 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 | S-formylglutathione hydrolase | 3 |
| 11844671 | 10.1016/s0960-894x(01)00801-0 | ADMET | 3 |
| 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