Compound Detail
CHEMBL267792
REBLASTATIN Enter ChEMBL ID:
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COc1c(O)cc2cc1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL267792 |
| Name | REBLASTATIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFJOOSVDHSUNKR-DQJDZTSCSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.09
ALogP
8
HBA
4
HBD
149.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
EC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| K562 CHEMBL385 | EC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2.3 | nM | 8.64 | Binding affinity at purified Hsp90 by DELFIA assay | 18243703 |
| Heat shock protein HSP 90-alpha | IC50 | = | 5.0 | nM | 8.3 | Inhibition of HSP90alpha (unknown origin) | 32273216 |
| PC-3 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 32663707 |
| SK-OV-3 | IC50 | = | 125.0 | nM | 6.9 | Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... | 32663707 |
| SK-BR-3 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... | 32663707 |
| A549 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human A549 cells assessed as reduction in cell viability | 32273216 |
| K562 | EC50 | = | 760.0 | nM | 6.12 | Induction of human K562 cells differentiation | 18243703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663707 | 10.1016/j.ejmech.2020.112624 | Unchecked | 3 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | Unchecked | 3 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Shewanella oneidensis | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Bacillus amyloliquefaciens | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Staphylococcus aureus | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | MCF7 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | PC-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-OV-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-BR-3 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Heat shock protein HSP 90-alpha | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | A549 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | HL-60 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | K562 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | K562 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | NON-PROTEIN TARGET | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | A549 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | DLD-1 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine