Compound Detail
CHEMBL108308
NODULARIN Enter ChEMBL ID:
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C/C=C1/C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL108308 |
| Name | NODULARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXBQSRWSVIBXNC-HSKGSTCASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
825.0
MW (Da)
1.18
ALogP
9
HBA
9
HBD
282.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Tissue factor pathway inhibitor 2 CHEMBL6066240 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.3 | nM | 9.52 | Inhibition of PP2A (unknown origin) | 39136241 |
| Neuropeptide Y receptor type 4 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of PP1 (unknown origin) | 39136241 |
| Tissue factor pathway inhibitor 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of PP5 (unknown origin) | 39136241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19705870 | 10.1021/jm900502e | No relevant target | 2 |
| 19705870 | 10.1021/jm900502e | Hepatocyte | 2 |
| 19705870 | 10.1021/jm900502e | NIH3T3 | 1 |
| 39136241 | 10.1021/acs.jmedchem.4c01304 | Neuropeptide Y receptor type 4 | 1 |
| 39136241 | 10.1021/acs.jmedchem.4c01304 | Unchecked | 1 |
| 39136241 | 10.1021/acs.jmedchem.4c01304 | Tissue factor pathway inhibitor 2 | 1 |
Data from ChEMBL 36 via Core Engine