Compound Detail
CHEMBL513494
DIHYDROXYBERGAMOTTIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL513494 |
| Name | DIHYDROXYBERGAMOTTIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXZUPBUEKFXTSD-MDWZMJQESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
3.78
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.25
IC50 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 5.25 | 4.74 | 5560.0 | 2 |
| 3T3-L1 CHEMBL614510 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 5560.0 | nM | 5.25 | Mechanism based inhibition of human cytochrome P450 3A4 measured by nifedipine o... | 16248836 |
| 3T3-L1 | IC50 | = | 52000.0 | nM | 4.28 | Anticorpulence activity against mouse 3T3L1 cells assessed as inhibition of lipi... | 19054677 |
| Cytochrome P450 3A4 | Ki | = | 59000.0 | nM | 4.23 | Mechanism based inhibition of human cytochrome P450 3A4 | 16248836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16248836 | 10.2174/138920005774330639 | Cytochrome P450 3A4 | 5 |
| 21393461 | 10.1124/dmd.111.038208 | Cytochrome P450 3A4 | 4 |
| 15640378 | 10.1124/dmd.104.002337 | Solute carrier organic anion transporter family member 2B1 | 2 |
| 19054677 | 10.1016/j.bmc.2008.11.039 | HT-29 | 1 |
| 19054677 | 10.1016/j.bmc.2008.11.039 | 3T3-L1 | 1 |
| 32871343 | 10.1016/j.ejmech.2020.112741 | Autoinducer 1 sensor kinase/phosphatase LuxN | 1 |
Data from ChEMBL 36 via Core Engine