Compound Detail
CHEMBL2177349
HALICLONADIAMINE Enter ChEMBL ID:
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C1=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H]2NCCCN[C@@H]2C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/1
Basic Information
| ChEMBL ID | CHEMBL2177349 |
| Name | HALICLONADIAMINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKTFUNZCYRUILZ-ROZCUQDQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
368.6
MW (Da)
5.07
ALogP
2
HBA
2
HBD
24.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
EC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh-7 CHEMBL614039 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Endothelial PAS domain-containing protein 1 CHEMBL1744522 | EC50 | 4.83 | 4.83 | 14800.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.8 | 15500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human HuH7 cells assessed as reduction in cell viability af... | 27035556 |
| Endothelial PAS domain-containing protein 1 | EC50 | = | 14800.0 | nM | 4.83 | Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha asse... | 22928967 |
| 786-0 | IC50 | = | 15100.0 | nM | 4.82 | Cytotoxicity against human 786-0 cells expressing HIF2alpha after 2 days by XTT ... | 22928967 |
| NON-PROTEIN TARGET | IC50 | = | 15500.0 | nM | 4.81 | Cytotoxicity against human RCC4 cells expressing HIF2alpha and HIF1alpha after 2... | 22928967 |
| NON-PROTEIN TARGET | IC50 | = | 16100.0 | nM | 4.79 | Cytotoxicity against human SK-RC-28 cells expressing HIF1alpha after 2 days by X... | 22928967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22928967 | 10.1021/np300211x | Endothelial PAS domain-containing protein 1 | 8 |
| 22928967 | 10.1021/np300211x | Molecular identity unknown | 7 |
| 22928967 | 10.1021/np300211x | 786-0 | 6 |
| 22928967 | 10.1021/np300211x | Hypoxia-inducible factor 1-alpha | 3 |
| 22928967 | 10.1021/np300211x | ADMET | 2 |
| 22928967 | 10.1021/np300211x | NON-PROTEIN TARGET | 2 |
| 22928967 | 10.1021/np300211x | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 1 |
| 22928967 | 10.1021/np300211x | Unchecked | 1 |
| 25585025 | 10.1021/np500759r | A498 | 1 |
| 25585025 | 10.1021/np500759r | UO-31 | 1 |
| 25585025 | 10.1021/np500759r | SF-295 | 1 |
| 27035556 | 10.1021/acs.jnatprod.6b00095 | Huh-7 | 1 |
| 27035556 | 10.1021/acs.jnatprod.6b00095 | Mycolicibacterium smegmatis | 1 |
Data from ChEMBL 36 via Core Engine