Compound Detail
CHEMBL383824
ALVESPIMYCIN 🧪 Phase II
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
🧪 Phase II
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL383824 |
| Name | ALVESPIMYCIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | KUFRQPKVAWMTJO-LMZWQJSESA-N |
29
Targets
74
Activities
4
Assay Types
4
PK Parameters
20
Publications
4
Known Names
1
Indications
2
Mechanisms
Molecular Properties
616.8
MW (Da)
1.91
ALogP
10
HBA
4
HBD
169.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
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 | ✓ | ✓ |
| Reactive oxygen species | - | - | ✓ | ✓ |
Indications
Breast Neoplasms
Activity Summary
IC50 57 meas. best 8.68
EC50 10 meas. best 8.92
Kd 5 meas. best 7.06
Ki 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 8.92 | 8.715 | 1.2 | 2 |
| A2058 CHEMBL613503 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha CHEMBL2221345 | IC50 | 8.44 | 7.6967 | 3.6 | 3 |
| Heat shock protein HSP90 CHEMBL2095165 | EC50 | 8.4 | 7.8333 | 4.0 | 6 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 8.35 | 7.555 | 4.5 | 6 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.24 | 6.29 | 5.8 | 2 |
| Hs-578T CHEMBL614645 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| PC-9 CHEMBL614102 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 7.41 | 10.0 | 2 |
| SK-BR-3 CHEMBL613834 | IC50 | 7.62 | 7.28 | 24.0 | 4 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 7.62 | 6.6375 | 24.0 | 4 |
| HCT-116 CHEMBL394 | IC50 | 7.3 | 6.6425 | 50.0 | 4 |
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 7.24 | 7.24 | 57.0 | 2 |
| NCI-N87 CHEMBL614197 | EC50 | 7.21 | 7.21 | 62.0 | 1 |
| Endoplasmin CHEMBL4748 | EC50 | 7.19 | 7.19 | 65.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.15 | 6.4433 | 71.0 | 6 |
| Hep 3B2 CHEMBL4296437 | IC50 | 7.1 | 7.1 | 79.0 | 2 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 7.06 | 6.5533 | 87.0 | 3 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.91 | 6.785 | 122.0 | 2 |
| Lysine-specific demethylase 5A CHEMBL2424504 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.77 | 5.9875 | 170.0 | 4 |
| Unchecked CHEMBL612545 | Kd | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Lysine-specific demethylase 6B CHEMBL1938211 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | Kd | 6.3 | 6.3 | 500.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.27 | 5.935 | 540.0 | 2 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Lysine-specific demethylase 4B CHEMBL3313832 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Lysine-specific demethylase 4C CHEMBL6175 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.04 | 6.04 | 919.0 | 1 |
| NCI-H596 CHEMBL612256 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
| AGS CHEMBL613860 | IC50 | 4.8 | 4.8 | 16000.0 | 2 |
| BT-549 CHEMBL614072 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.4 | L/hr | Homo sapiens |
| T1/2 | 0.4333 | hr | - |
| T1/2 | 16.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine