Compound Detail
CHEMBL451705
CITRUSININE-I Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL451705 |
| Name | CITRUSININE-I |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTEAJHNFBCLZHN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
301.3
MW (Da)
2.12
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Cathepsin L2 CHEMBL3272 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 35717872 |
| HepG2 | IC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 35717872 |
| Cathepsin L2 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Line... | 21277783 |
| Cathepsin L2 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human recombinant cathepsin V expressed in Pichia pastoris | 21277783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21277783 | 10.1016/j.bmc.2010.12.056 | Cathepsin L2 | 2 |
| 11520222 | 10.1021/np0005309 | COLO 205 | 1 |
| 11520222 | 10.1021/np0005309 | NON-PROTEIN TARGET | 1 |
| 11520222 | 10.1021/np0005309 | KB | 1 |
| 10217715 | 10.1021/np980504z | A549 | 1 |
| 10217715 | 10.1021/np980504z | B16 | 1 |
| 10217715 | 10.1021/np980504z | CCRF-HSB-2 | 1 |
| 10217715 | 10.1021/np980504z | TGBC11TKB | 1 |
| 35717872 | 10.1016/j.ejmech.2022.114527 | MCF7 | 1 |
| 35717872 | 10.1016/j.ejmech.2022.114527 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine