Compound Detail
CHEMBL486597
DIHYDROCUBEBIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL486597 |
| Name | DIHYDROCUBEBIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKCVMTYNARDGET-HOTGVXAUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.15
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.02
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 6.85 | 6.85 | 142.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.08 | 4.08 | 83800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.05 | 4.05 | 89400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 142.0 | nM | 6.85 | Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formald... | 16248836 |
| Cytochrome P450 3A4 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
| Cytochrome P450 2D6 | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde form... | 15679319 |
| Vero | IC50 | = | 83800.0 | nM | 4.08 | Cytotoxicity against african green monkey Vero cells assessed as [3H]-hypoxanthi... | 20954722 |
| MCF7 | IC50 | = | 89400.0 | nM | 4.05 | Cytotoxicity against human MCF7 cells assessed as [3H]-hypoxanthine incorporatio... | 20954722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18570470 | 10.1021/np800041t | Ileum | 2 |
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 3A4 | 2 |
| 16038539 | 10.1021/np050001a | KB | 1 |
| 16038539 | 10.1021/np050001a | NON-PROTEIN TARGET | 1 |
| 16038539 | 10.1021/np050001a | NCI-H187 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 3A4 | 1 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
| 20954722 | 10.1021/np1005357 | Leishmania amazonensis | 1 |
| 20954722 | 10.1021/np1005357 | ADMET | 1 |
| 20954722 | 10.1021/np1005357 | Vero | 1 |
| 20954722 | 10.1021/np1005357 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine