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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105976
CHEMBL2105976
Compound Name CICLOPROLOL HYDROCHLORIDE
ChEMBL Synonyms CYCLOPROLOL | SL 75 177-10 | CICLOPROLOL HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C18H30ClNO4

Additional synonyms for CHEMBL2105976 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC(C)NCC(O)COc1ccc(OCCOCC2CC2)cc1
Standard InChI InChI=1S/C18H29NO4.ClH/c1-14(2)19-11-16(20)13-23-18-7-5-17(6 ...
Download InChI
Standard InChI Key IFQJSQQPCCLGLZ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105976

Molecule Features

CHEMBL2105976 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105976. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3465 Sigma opioid receptor Mus musculus 0.982
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.962
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.912
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.908
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.748
CHEMBL5203 dUTP pyrophosphatase Homo sapiens 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3465 Sigma opioid receptor Mus musculus 0.990
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.988
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.981
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.968
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.946
CHEMBL3427 Dopamine D2 receptor Mus musculus 0.342

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.4 323.2097 2.23 12 59.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.92 9.46 2.35 .23 1 23 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL2105976. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IFQJSQQPCCLGLZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105976



ACToR 63686-79-3
MolPort MolPort-046-418-800
PubChem 167446
PubChem: Drugs of the Future 12013216
PubChem: Thomson Pharma 14925910
SureChEMBL SCHEMBL613271

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