Compound Detail
CHEMBL2386303
DIHYDRONILOTICIN Enter ChEMBL ID:
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C[C@@H](C[C@@H](O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL2386303 |
| Name | DIHYDRONILOTICIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMTABACRBSGXGK-ZAVAKTSASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
458.7
MW (Da)
6.52
ALogP
3
HBA
2
HBD
53.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| KB CHEMBL398 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 38970504 |
| KB | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 38970504 |
| Unchecked | IC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against human KB-VIN cells over expressing p-gp asses... | 38970504 |
| A549 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38970504 |
| MCF7 | IC50 | = | 7200.0 | nM | 5.14 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 38970504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23734701 | 10.1021/np400276q | RAW264.7 | 2 |
| 23734701 | 10.1021/np400276q | HL-60 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | A549 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MDA-MB-231 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | MCF7 | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | KB | 1 |
| 38970504 | 10.1021/acs.jnatprod.4c00313 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine