Compound Detail
CHEMBL109480
TANESPIMYCIN 🧪 Phase III
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🧪 Phase III
C=CCNC1=C2C[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)NC(=CC1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL109480 |
| Name | TANESPIMYCIN |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | AYUNIORJHRXIBJ-TXHRRWQRSA-N |
605
Targets
762
Activities
4
Assay Types
22
PK Parameters
20
Publications
10
Known Names
20
Indications
1
Mechanisms
Molecular Properties
585.7
MW (Da)
2.54
ALogP
9
HBA
4
HBD
166.3
PSA (Ų)
0.27
QED
1
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
Multiple Myeloma Adenocarcinoma, Follicular Breast Neoplasms Carcinoma, Medullary Hodgkin Disease Kidney Neoplasms Leukemia Lymphoma Lymphoma, Large-Cell, Anaplastic Lymphoma, Mantle-Cell Melanoma Melanoma Myeloproliferative Disorders Neoplasms Neoplasms Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant Thyroid Neoplasms Burkitt Lymphoma Chondrosarcoma
Activity Summary
IC50 728 meas. best 10.0
EC50 15 meas. best 7.92
Kd 15 meas. best 10.06
Ki 4 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 10.06 | 7.835 | 0.1 | 2 |
| HT-29 CHEMBL384 | IC50 | 10.0 | 8.465 | 0.1 | 4 |
| MCF7 CHEMBL387 | IC50 | 9.52 | 7.638 | 0.3 | 10 |
| A549 CHEMBL392 | IC50 | 9.52 | 8.305 | 0.3 | 2 |
| IST-MEL1 CHEMBL2366094 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| FaDu CHEMBL612250 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| SNU1 CHEMBL614931 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| C32 CHEMBL1075401 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 8.52 | 6.5741 | 3.0 | 22 |
| D-566MG CHEMBL2366336 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 8.4 | 7.4711 | 4.0 | 9 |
| LXF-289 cell line CHEMBL614107 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 8.34 | 7.94 | 4.6 | 2 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 8.3 | 6.3779 | 5.0 | 14 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 6.5175 | 5.0 | 4 |
| HGC-27 CHEMBL1075463 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 8.15 | 6.9113 | 7.0 | 8 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 8.14 | 6.6933 | 7.3 | 3 |
| RPMI-7951 CHEMBL612447 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.11 | 6.625 | 7.7 | 10 |
| PC-3 CHEMBL390 | IC50 | 8.05 | 7.11 | 9.0 | 4 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 8.05 | 7.165 | 9.0 | 2 |
| HSC-3 CHEMBL612279 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 8.0 | 7.455 | 10.0 | 4 |
| BT-474 CHEMBL614529 | IC50 | 8.0 | 7.675 | 10.0 | 2 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 7.92 | 7.05 | 12.0 | 5 |
| KS-1 CHEMBL2366228 | IC50 | 7.87 | 7.87 | 13.6 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 7.85 | 7.85 | 14.1 | 1 |
| MDA-MB-361 CHEMBL614129 | IC50 | 7.83 | 7.83 | 14.9 | 1 |
| TI-73 CHEMBL2366158 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 7.72 | 7.2957 | 19.0 | 7 |
| AGS CHEMBL613860 | IC50 | 7.71 | 7.71 | 19.4 | 1 |
| CHL-1 CHEMBL1075422 | IC50 | 7.65 | 7.65 | 22.5 | 1 |
| DU-4475 CHEMBL2366246 | IC50 | 7.65 | 7.65 | 22.6 | 1 |
| A204 CHEMBL614514 | IC50 | 7.65 | 7.65 | 22.5 | 1 |
| CGTH-W-1 CHEMBL2366300 | IC50 | 7.63 | 7.63 | 23.5 | 1 |
| HCC2218 CHEMBL2366221 | IC50 | 7.6 | 7.6 | 24.9 | 1 |
| SK-BR-3 CHEMBL613834 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.6 | 7.6 | 25.3 | 1 |
| NCI-H720 CHEMBL2366105 | IC50 | 7.59 | 7.59 | 25.5 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 7.59 | 7.59 | 25.9 | 1 |
| CHP-212 CHEMBL1075423 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 7.57 | 7.57 | 26.6 | 1 |
| D-263MG CHEMBL2366183 | IC50 | 7.55 | 7.55 | 27.9 | 1 |
| ME-180 CHEMBL1075499 | IC50 | 7.54 | 7.54 | 28.9 | 1 |
| SW982 CHEMBL2366238 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| H4 CHEMBL1075452 | IC50 | 7.51 | 7.51 | 30.9 | 1 |
| OE19 CHEMBL1075555 | IC50 | 7.51 | 7.51 | 30.8 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154039.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 46856.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 39827.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 12885.4 | ng.hr.mL-1 | Homo sapiens |
| CL | 0.01 | L/hr | Mus musculus |
| CL | 0.03 | L/hr | Mus musculus |
| CL | 0.04 | L/hr | Mus musculus |
| CL | 42.0 | L/hr | Homo sapiens |
| CL | 36.0 | L/hr | Homo sapiens |
| Cmax | 126000.0 | nM | Mus musculus |
| Cmax | 35000.0 | nM | Mus musculus |
| Cmax | 7500.0 | nM | Homo sapiens |
| Ka | 1.2 | 10'4/M/s | Homo sapiens |
| T1/2 | 0.86 | hr | Mus musculus |
| T1/2 | 7.5 | hr | Mus musculus |
| T1/2 | 0.88 | hr | Mus musculus |
| T1/2 | 9.8 | hr | - |
| T1/2 | 3.8 | hr | Homo sapiens |
| T1/2 | 4.0 | hr | Homo sapiens |
| Vz | 0.01 | l | Mus musculus |
| Vz | 0.34 | l | Mus musculus |
| Vz | 0.05 | l | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine