Compound Detail
CHEMBL388529
GUTTIFERONE K Enter ChEMBL ID:
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CC(C)=CCC[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O
Basic Information
| ChEMBL ID | CHEMBL388529 |
| Name | GUTTIFERONE K |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKKRBNPMUBNTPA-ZZEFGTIFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
9.06
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.27
Kd 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| DNA polymerase lambda CHEMBL5367 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101 | Kd | 4.69 | 4.69 | 20600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay | 20058933 |
| DNA polymerase lambda | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as red... | 27409517 |
| Unchecked | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of calf thymus DNA polymerase alpha assessed as reduction in [3H]dTTP... | 27409517 |
| Signal transducer and activator of transcription 1-alpha/beta | Kd | = | 20600.0 | nM | 4.69 | Binding affinity to STAT1 (unknown origin) by surface plasmon resonance assay | 24417609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31618025 | 10.1021/acs.jnatprod.9b00382 | DNA topoisomerase 2-alpha | 8 |
| 24417609 | 10.1021/np400804y | Signal transducer and activator of transcription 1-alpha/beta | 4 |
| 20058933 | 10.1021/np9004147 | HT-29 | 2 |
| 20058933 | 10.1021/np9004147 | ADMET | 2 |
| 24417609 | 10.1021/np400804y | Unchecked | 2 |
| 24417609 | 10.1021/np400804y | Signal transducer and activator of transcription 1 | 2 |
| 31618025 | 10.1021/acs.jnatprod.9b00382 | DNA topoisomerase 2-beta | 2 |
| 17348706 | 10.1021/np070004i | A2780 | 1 |
| 20058933 | 10.1021/np9004147 | HCT-116 | 1 |
| 27409517 | 10.1021/acs.jnatprod.6b00255 | Unchecked | 1 |
| 27409517 | 10.1021/acs.jnatprod.6b00255 | DNA polymerase lambda | 1 |
| 27409517 | 10.1021/acs.jnatprod.6b00255 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine