Compound Detail
CHEMBL1685072
NEOCALYCOPTERON Enter ChEMBL ID:
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COC1=C(OC)[C@]2(OC)c3c(OC)c(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](O)C[C@H](c1ccccc1)O4
Basic Information
| ChEMBL ID | CHEMBL1685072 |
| Name | NEOCALYCOPTERON |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAPJLGPKGOVWIU-YIYLECCTSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
614.6
MW (Da)
5.37
ALogP
10
HBA
1
HBD
111.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.96 | 4.89 | 11000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human A2780 cells assessed as intracellular ATP level after... | 21354800 |
| MCF7 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human MCF7 cells assessed as intracellular ATP level after ... | 21354800 |
| ATP-dependent translocase ABCB1 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow ... | 21354800 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining | 21354800 |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of P-gp expressed in A2780adr cells by calcein AM accumulation assay | 21354800 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining | 21354800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21354800 | 10.1016/j.bmc.2010.12.043 | A2780 | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | MCF7 | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | Unchecked | 2 |
| 21354800 | 10.1016/j.bmc.2010.12.043 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine