Compound Detail
CHEMBL2391209
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COc1ccc(/C=C2\CN(C(=O)C(=O)N3C/C(=C\c4ccc(OC)c(OC)c4)C(=O)/C(=C/c4ccc(OC)c(OC)c4)C3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2391209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTNXCRNOCCJJPS-XRQSTUJTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
844.9
MW (Da)
6.21
ALogP
12
HBA
0
HBD
148.6
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.25 | 6.25 | 568.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.11 | 6.11 | 779.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.35 | 5.35 | 4430.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.2 | 5.2 | 6310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human HCT116 cells after 48 hrs by sulforhodamine B assay | 23644215 |
| HT-29 | IC50 | = | 568.0 | nM | 6.25 | Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay | 23644215 |
| NON-PROTEIN TARGET | IC50 | = | 779.0 | nM | 6.11 | Antiproliferative activity against human Molt4/C8 cells after 72 hrs by coulter ... | 24657568 |
| CCRF-CEM | IC50 | = | 4360.0 | nM | 5.36 | Antiproliferative activity against human CEM cells after 72 hrs by coulter count... | 24657568 |
| HeLa | IC50 | = | 4430.0 | nM | 5.35 | Antiproliferative activity against human HeLa cells after 72 hrs by coulter coun... | 24657568 |
| L1210 | IC50 | = | 6310.0 | nM | 5.2 | Antiproliferative activity against mouse L1210 cells after 72 hrs by coulter cou... | 24657568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24657568 | 10.1016/j.ejmech.2014.03.009 | CCRF-CEM | 11 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | NON-PROTEIN TARGET | 7 |
| 23644215 | 10.1016/j.ejmech.2013.03.055 | HT-29 | 2 |
| 23644215 | 10.1016/j.ejmech.2013.03.055 | HCT-116 | 2 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | HS27 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | LAPC4 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | DU-145 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | ADMET | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | HCC70 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | MCF7 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | YT | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | BJAB | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | Ramos | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | Raji | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | EL4 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | Jurkat | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | L1210 | 1 |
| 24657568 | 10.1016/j.ejmech.2014.03.009 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine