Compound Detail
CHEMBL377559
RETASPIMYCIN HYDROCHLORIDE 🧪 Phase III
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🧪 Phase III
C=CCNc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.Cl
Basic Information
| ChEMBL ID | CHEMBL377559 |
| Name | RETASPIMYCIN HYDROCHLORIDE |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | OIRUWDYJGMHDHJ-AFXVCOSJSA-N |
| Parent Compound | CHEMBL1184904 |
| Active Moiety | CHEMBL1184904 |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
4
Known Names
11
Indications
1
Mechanisms
Molecular Properties
587.7
MW (Da)
4.16
ALogP
9
HBA
6
HBD
172.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Heat shock protein HSP90 inhibitor | INHIBITOR | Heat shock protein HSP90 | ✓ | ✓ |
Indications
Gastrointestinal Stromal Tumors Breast Neoplasms Breast Neoplasms Carcinoma, Non-Small-Cell Lung Liposarcoma Lung Neoplasms Melanoma Prostatic Neoplasms Prostatic Neoplasms Multiple Myeloma Neoplasms
Activity Summary
EC50 6 meas. best 7.8
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 7.8 | 7.586 | 16.0 | 5 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Endoplasmin CHEMBL4748 | EC50 | 6.92 | 6.92 | 119.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 6.51 | 6.51 | 307.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | EC50 | = | 16.0 | nM | 7.8 | Upregulation of Hsp70 in SKOV3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 20.0 | nM | 7.7 | Degradation of Her2 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 22.0 | nM | 7.66 | Upregulation of Hsp70 in SKBR3 cells | 16854066 |
| Heat shock protein HSP90 | EC50 | = | 27.0 | nM | 7.57 | Degradation of Her2 in SKOV3 cells | 16854066 |
| Platelet-derived growth factor receptor alpha | IC50 | = | 62.0 | nM | 7.21 | Inhibition of imatinib-resistant PDGFR D842V mutant (unknown origin) expressed i... | 26844689 |
| Heat shock protein HSP90 | EC50 | = | 63.0 | nM | 7.2 | Inhibition of BODIPY-AG binding to human HSP90 | 16854066 |
| Endoplasmin | EC50 | = | 119.0 | nM | 6.92 | Inhibition of BODIPY-AG binding to dog Grp94 | 16854066 |
| Heat shock protein HSP90 | IC50 | = | 307.0 | nM | 6.51 | Inhibition of Hsp90 in human MM1S cells by BODIPY-AG fluorescence polarization a... | 26844689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854066 | 10.1021/jm0603116 | Heat shock protein HSP90 | 5 |
| 26844689 | 10.1021/acs.jmedchem.5b01106 | Platelet-derived growth factor receptor alpha | 2 |
| 16854066 | 10.1021/jm0603116 | SK-OV-3 | 1 |
| 16854066 | 10.1021/jm0603116 | SK-BR-3 | 1 |
| 16854066 | 10.1021/jm0603116 | Endoplasmin | 1 |
| 19017562 | 10.1016/j.bmc.2008.10.087 | No relevant target | 1 |
| 26844689 | 10.1021/acs.jmedchem.5b01106 | NCI-H3122 | 1 |
| 26844689 | 10.1021/acs.jmedchem.5b01106 | Heat shock protein HSP90 | 1 |
| 26844689 | 10.1021/acs.jmedchem.5b01106 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine