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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL589001
CHEMBL589001
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H28N2O7S

Additional synonyms for CHEMBL589001 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1. ...
Download SMILES
Standard InChI InChI=1S/C20H24N2O2.H2O4S.H2O/c1-3-13-12-22-9-7-14(13)10-19( ...
Download InChI
Standard InChI Key ZYCWGZVLCXRARB-HZQSTTLBSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL589001

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 CHEMBL589001. 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
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.998
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.591
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.556

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.938
CHEMBL2535 Glucose transporter Homo sapiens 0.591
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.410
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.305

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
324.4 324.1838 2.73 4 45.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 9.28 2.82 .98 2 24 0.88

Structural Alerts

There are 3 structural alerts for CHEMBL589001. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZYCWGZVLCXRARB-HZQSTTLBSA-N
PubChem SID: 56320740 SID: 56323657

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL589001



PubChem 25092826
SureChEMBL SCHEMBL1953944

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