Compound Detail
CHEMBL1208973
CUPRESSUFLAVONE Enter ChEMBL ID:
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O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL1208973 |
| Name | CUPRESSUFLAVONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LADPNODMUXOPRG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
5.13
ALogP
10
HBA
6
HBD
181.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.03
Ki 1 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 5.03 | 5.03 | 9290.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
| Cystathionine beta-synthase CHEMBL3399911 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 9290.0 | nM | 5.03 | Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis | 23927974 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for ... | 25907369 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 10700.0 | nM | 4.97 | Competitive inhibition of human recombinant PTP1B using p-NPP as substrate prein... | 25907369 |
| Cystathionine beta-synthase | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as sub... | 30108705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25907369 | 10.1016/j.bmc.2015.04.007 | Tyrosine-protein phosphatase non-receptor type 1 | 4 |
| 30108705 | 10.1039/C6MD00493H | Cystathionine beta-synthase | 2 |
| 20598535 | 10.1016/j.bmcl.2010.06.021 | Beta-secretase 1 | 1 |
| 23927974 | 10.1016/j.bmcl.2013.07.020 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 25907369 | 10.1016/j.bmc.2015.04.007 | ADMET | 1 |
| 26004578 | 10.1016/j.bmcl.2015.04.106 | NON-PROTEIN TARGET | 1 |
| 30108705 | 10.1039/C6MD00493H | HT-29 | 1 |
| 30108705 | 10.1039/C6MD00493H | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine