Compound Detail
CHEMBL1223099
BERBERRUBINE CHLORIDE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1223099 |
| Name | BERBERRUBINE CHLORIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYFSYEVKFOOLFZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL203135 |
| Active Moiety | CHEMBL203135 |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
322.3
MW (Da)
2.79
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.16
EC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
| KB CHEMBL398 | IC50 | 5.16 | 5.16 | 6920.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.12 | 5.12 | 7660.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.95 | 4.95 | 11360.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 4.46 | 4.46 | 34310.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.43 | 4.43 | 36930.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.06 | 4.06 | 87000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2800.0 | nM | 5.55 | Antiviral activity against 0.05 MOI Human immunodeficiency virus 1 NL4.3 infecte... | 21295891 |
| KB | IC50 | = | 6920.0 | nM | 5.16 | Cytotoxicity against human KB cells after 48 hrs by MTT assay | - |
| BGC-823 | IC50 | = | 7660.0 | nM | 5.12 | Cytotoxicity against human BGC823 cells after 48 hrs by MTT assay | - |
| HL-60 | IC50 | = | 11360.0 | nM | 4.95 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | - |
| Bel-7402 | IC50 | = | 34310.0 | nM | 4.46 | Cytotoxicity against human Bel7402 cells after 48 hrs by MTT assay | - |
| HT-29 | IC50 | = | 36930.0 | nM | 4.43 | Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay | 23182088 |
| No relevant target | EC50 | = | 87000.0 | nM | 4.06 | Antioxidant activity assessed as radical scavenging activity incubated for 20 mi... | 32688201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24593257 | 10.1021/np400607k | No relevant target | 13 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | Human immunodeficiency virus 1 | 2 |
| 23182088 | 10.1016/j.bmcl.2012.10.098 | HT-29 | 2 |
| 23182088 | 10.1016/j.bmcl.2012.10.098 | HepG2 | 2 |
| 20673726 | 10.1016/j.bmc.2010.06.106 | No relevant target | 1 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | CCRF-CEM | 1 |
| 21295891 | 10.1016/j.ejmech.2011.01.016 | ADMET | 1 |
| 23058107 | 10.1016/j.bmc.2012.09.029 | Unchecked | 1 |
| - | 10.1007/s00044-013-0796-9 | KB | 1 |
| - | 10.1007/s00044-013-0796-9 | Bel-7402 | 1 |
| - | 10.1007/s00044-013-0796-9 | BGC-823 | 1 |
| - | 10.1007/s00044-013-0796-9 | HL-60 | 1 |
| 24593257 | 10.1021/np400607k | Albumin | 1 |
| 32688201 | 10.1016/j.ejmech.2020.112593 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine