Compound Detail
CHEMBL2177350
NEOPETROFORMYNE A Enter ChEMBL ID:
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C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCC/C=C/[C@@H](O)C#C
Basic Information
| ChEMBL ID | CHEMBL2177350 |
| Name | NEOPETROFORMYNE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVJMVJZXKBSCJA-RPTVNZPSSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
669.0
MW (Da)
10.88
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.84
EC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelial PAS domain-containing protein 1 CHEMBL1744522 | EC50 | 5.06 | 5.06 | 8700.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.51 | 27500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelial PAS domain-containing protein 1 | EC50 | = | 8700.0 | nM | 5.06 | Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha asse... | 22928967 |
| 786-0 | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against human 786-0 cells expressing HIF2alpha after 2 days by XTT ... | 22928967 |
| NON-PROTEIN TARGET | IC50 | = | 27500.0 | nM | 4.56 | Cytotoxicity against human RCC4 cells expressing HIF2alpha and HIF1alpha after 2... | 22928967 |
| NON-PROTEIN TARGET | IC50 | = | 35100.0 | nM | 4.46 | 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 | Molecular identity unknown | 9 |
| 22928967 | 10.1021/np300211x | Endothelial PAS domain-containing protein 1 | 8 |
| 22928967 | 10.1021/np300211x | 786-0 | 6 |
| 22928967 | 10.1021/np300211x | Hypoxia-inducible factor 1-alpha | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine