Compound Detail
CHEMBL83980
BOHEMINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL83980 |
| Name | BOHEMINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPQGFIAVPSXOBO-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
2.81
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| G-361 CHEMBL614036 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| HOS CHEMBL614736 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Cyclin-dependent kinase 2 | 10891109 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CDK | 18077363 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant Cyclin-dependent kinase 1-cyclin B | 12392733 |
| Cyclin-dependent kinase 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Cyclin-dependent kinase 1 | 10891109 |
| CCRF-CEM | IC50 | = | 27000.0 | nM | 4.57 | In vitro cytotoxic effect on CEM cancer cell line | 12392733 |
| MCF7 | IC50 | = | 28000.0 | nM | 4.55 | In vitro cytotoxic effect on MCF-7 cancer cell line | 12392733 |
| G-361 | IC50 | = | 45000.0 | nM | 4.35 | In vitro cytotoxic effect on G361 cancer cell line | 12392733 |
| HOS | IC50 | = | 58000.0 | nM | 4.24 | In vitro cytotoxic effect on HOS cancer cell line | 12392733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase mTOR | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin-like growth factor 1 receptor | 4 |
| 23398362 | 10.1042/bj20121418 | cGMP-dependent protein kinase 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase HCK | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Protein kinase C beta type | 4 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 5/CDK5 activator 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase Lck | 4 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase MARK1 | 2 |
| 23398362 | 10.1042/bj20121418 | Ephrin type-A receptor 5 | 2 |
| 23398362 | 10.1042/bj20121418 | Ephrin type-A receptor 4 | 2 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 2/cyclin A | 2 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase ABL2 | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase Nek7 | 2 |
| 23398362 | 10.1042/bj20121418 | SRSF protein kinase 3 | 2 |
| 23398362 | 10.1042/bj20121418 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase NLK | 2 |
| 23398362 | 10.1042/bj20121418 | Mitogen-activated protein kinase 10 | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase 4 | 2 |
| 23398362 | 10.1042/bj20121418 | Aurora kinase A | 2 |
Data from ChEMBL 36 via Core Engine