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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL383824
CHEMBL383824
Compound Name ALVESPIMYCIN
ChEMBL Synonyms BMS-826476 | ALVESPIMYCIN HYDROCHLORIDE | ALVESPIMYCIN
Max Phase 1
Trade Names
Molecular Formula C32H48N4O8

Additional synonyms for CHEMBL383824 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(=C\C=C/[C@ ...
Download SMILES
Standard InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17- ...
Download InChI
Standard InChI Key KUFRQPKVAWMTJO-LMZWQJSESA-N

Alternate Forms of Compound in ChEMBL


CHEMBL383824

Molecule Features

CHEMBL383824 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Metabolites for CHEMBL383824

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Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL383824. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 1.000
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.995
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 0.992
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.964
CHEMBL5699 Serine/threonine-protein kinase SIK2 Homo sapiens 0.605
CHEMBL2428 Myosin light chain kinase, smooth muscle Homo sapiens 0.252



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4303 Heat shock protein HSP 90-beta Homo sapiens 1.000
CHEMBL5784 NUAK family SNF1-like kinase 1 Homo sapiens 0.981
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.975
CHEMBL4924 Ribosomal protein S6 kinase alpha 6 Homo sapiens 0.965
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.964
CHEMBL1293287 Insulin-degrading enzyme Homo sapiens 0.833
CHEMBL5432 Mitogen-activated protein kinase kinase kinase kinase 3 Homo sapiens 0.807
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.773
CHEMBL1743122 Solute carrier family 22 member 2 Homo sapiens 0.732
CHEMBL5284 CaM-kinase kinase beta Homo sapiens 0.672
CHEMBL1806 DNA topoisomerase II alpha Homo sapiens 0.672
CHEMBL5699 Serine/threonine-protein kinase SIK2 Homo sapiens 0.603
CHEMBL3384 Protein kinase N1 Homo sapiens 0.589
CHEMBL5845 Glycine receptor subunit alpha-1 Homo sapiens 0.545
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.441
CHEMBL5698 NUAK family SNF1-like kinase 2 Homo sapiens 0.373
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 0.339
CHEMBL2182 Serotonin 1e (5-HT1e) receptor Homo sapiens 0.265
CHEMBL5914 Mitogen-activated protein kinase kinase kinase 2 Homo sapiens 0.260
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.251

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
616.8 616.3472 2.05 8 169.52 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 1 12 5 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10 9.61 1.78 -.25 0 44 0.23

Structural Alerts

There are 10 structural alerts for CHEMBL383824. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KUFRQPKVAWMTJO-LMZWQJSESA-N
Wikipedia 17-Dimethylaminoethylamino-17-demethoxygeldanamycin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL383824



Atlas 17-(dimethylaminoethylamino)-17-demethoxygeldanamycin
BindingDB 50005781
ChEBI 65324
eMolecules 1935664
FDA SRS 001L2FE0M3
LINCS LSM-43241
PDBe KOS
PubChem 5288674
PubChem: Thomson Pharma 14936452 14789651
SureChEMBL SCHEMBL5449716
ZINC ZINC34717850

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KUFRQPKVAWMTJO-LMZWQJSESA-N spacer
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