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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2012521
CHEMBL2012521
Compound Name
ChEMBL Synonyms LY-377604
Max Phase 0
Trade Names
Molecular Formula C31H33ClN4O4

Additional synonyms for CHEMBL2012521 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC(C)(Cc1ccc(Oc2ccc(cn2)C(=O)N)cc1)NC[C@H](O)COc3cccc4[nH ...
Download SMILES
Standard InChI InChI=1S/C31H32N4O4.ClH/c1-31(2,16-20-10-13-23(14-11-20)39-2 ...
Download InChI
Standard InChI Key WXJMSVGWWYAGRR-FTBISJDPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2012521

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 CHEMBL2012521. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.982
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.968
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.402



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.980
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.959

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
524.6 524.2424 4.84 11 122.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 1 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.94 9.43 5.44 3.45 5 39 0.2

Structural Alerts

There are 1 structural alerts for CHEMBL2012521. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WXJMSVGWWYAGRR-FTBISJDPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2012521



PubChem 9872550
PubChem: Thomson Pharma 14837531
SureChEMBL SCHEMBL7042584

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