Compound Detail
CHEMBL453157
DICHAPETALIN A Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23C=C[C@@H]2[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)C(=O)O1)CO
Basic Information
| ChEMBL ID | CHEMBL453157 |
| Name | DICHAPETALIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRJFCTOUXFAGON-NNLSLSRSSA-N |
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
6.72
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
EC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
| SW626 CHEMBL1075593 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| WM 266-4 CHEMBL4296510 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells by Gri... | 24597894 |
| HCT-116 | EC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human HCT116 cells incubated for 72 hrs by ATPlite assay | 33289552 |
| SW626 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human SW626 cells | 33289552 |
| Jurkat | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human Jurkat cells incubated for 72 hrs by ATPlite assay | 33289552 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human Lu-1 cells | 33289552 |
| CCRF-CEM | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human CEM cells incubated for 72 hrs by MTT assay | 33289552 |
| HL-60 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human HL-60 cells incubated for 72 hrs by ATPlite assay | 33289552 |
| LNCaP | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human LNCaP cells | 33289552 |
| WM 266-4 | EC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human WM 266-4 cells incubated for 72 hrs by ATPlite assay | 33289552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16562829 | 10.1021/np058083q | KB | 3 |
| 24597894 | 10.1021/np400971r | RAW264.7 | 3 |
| 16562829 | 10.1021/np058083q | L1210 | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | LNCaP | 1 |
| 33289552 | 10.1021/acs.jmedchem.0c01449 | SW626 | 1 |
| 24597894 | 10.1021/np400971r | Acetylcholinesterase | 1 |
| 24597894 | 10.1021/np400971r | Rhizoctonia solani | 1 |
| 24597894 | 10.1021/np400971r | Fusarium oxysporum f. sp. niveum | 1 |
| 24597894 | 10.1021/np400971r | Molecular identity unknown | 1 |
| 24597894 | 10.1021/np400971r | Colletotrichum gloeosporioides | 1 |
| 24597894 | 10.1021/np400971r | Panagrellus redivivus | 1 |
| 24597894 | 10.1021/np400971r | Spodoptera exigua | 1 |
| 18271551 | 10.1021/np7007347 | L1210 | 1 |
| 16562829 | 10.1021/np058083q | HUVEC | 1 |
| 16562829 | 10.1021/np058083q | MCF7 | 1 |
| 16562829 | 10.1021/np058083q | SK-N-SH | 1 |
| 16562829 | 10.1021/np058083q | SW626 | 1 |
| 16562829 | 10.1021/np058083q | LNCaP | 1 |
| 16562829 | 10.1021/np058083q | Col2 | 1 |
| 16562829 | 10.1021/np058083q | Lu1 | 1 |
Data from ChEMBL 36 via Core Engine