Compound Detail
CHEMBL464673
CITRININ H1 Enter ChEMBL ID:
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CC1=C([C@H](C)[C@@H](C)OC=O)C(=O)C2=C(C1=O)[C@@H]1O[C@H](C)[C@@H](C)c3c(C)c(O)cc(c31)O2
Basic Information
| ChEMBL ID | CHEMBL464673 |
| Name | CITRININ H1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPWQFCNWSJVFTQ-XYSRGHDZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
3.58
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
| NCI-H157 CHEMBL614783 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.23 | 4.23 | 58700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 20900.0 | nM | 4.68 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 33691166 |
| NCI-H157 | IC50 | = | 32400.0 | nM | 4.49 | Antiproliferative activity against human NCI-H157 cells assessed as reduction in... | 33691166 |
| Radical scavenging activity | IC50 | = | 58700.0 | nM | 4.23 | Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... | 18281952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33691166 | 10.1016/j.bmcl.2021.127915 | NCI-H157 | 2 |
| 33691166 | 10.1016/j.bmcl.2021.127915 | A549 | 2 |
| 18281952 | 10.1021/np0704708 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine