Compound Detail
CHEMBL2041750
IRCINIASTATIN A Enter ChEMBL ID:
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C=C(C)CC(OC)[C@H](O)C(=O)N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL2041750 |
| Name | IRCINIASTATIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNNIEBYABSNREN-PWUUFGKWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
1.85
ALogP
11
HBA
6
HBD
184.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CAKI-1 CHEMBL614067 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CAKI-1 | IC50 | = | 0.3 | nM | 9.52 | Cytotoxicity against CD30 deficient human Caki1 cells expressing CD70 after 96 h... | 24900208 |
| NON-PROTEIN TARGET | IC50 | = | 0.7 | nM | 9.15 | Cytotoxicity against CD70 deficient human L540cy cells expressing CD30 after 96 ... | 24900208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971894 | 10.1021/jm030207d | P388 | 1 |
| 14971894 | 10.1021/jm030207d | NCI-H460 | 1 |
| 14971894 | 10.1021/jm030207d | BXPC-3 | 1 |
| 14971894 | 10.1021/jm030207d | MCF7 | 1 |
| 14971894 | 10.1021/jm030207d | SF-268 | 1 |
| 14971894 | 10.1021/jm030207d | KM-20L2 | 1 |
| 14971894 | 10.1021/jm030207d | DU-145 | 1 |
| 14971894 | 10.1021/jm030207d | HUVEC | 1 |
| 14971894 | 10.1021/jm030207d | Cryptococcus neoformans | 1 |
| 14971894 | 10.1021/jm030207d | Neisseria gonorrhoeae | 1 |
| 24900208 | 10.1021/ml100039h | CAKI-1 | 1 |
| 24900208 | 10.1021/ml100039h | NON-PROTEIN TARGET | 1 |
| 24900208 | 10.1021/ml100039h | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine