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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742460
CHEMBL1742460
Compound Name PRIMIDOLOL
ChEMBL Synonyms PRIMIDOLOL | UK-11,443
Max Phase 0
Trade Names
Molecular Formula C17H23N3O4

Additional synonyms for CHEMBL1742460 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CN(CCNCC(O)COc2ccccc2C)C(=O)NC1=O
Standard InChI InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8 ...
Download InChI
Standard InChI Key RETPFDTUCPKFEC-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742460

Molecule Features

CHEMBL1742460 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov PRIMIDOLOL
The Cochrane Collaboration PRIMIDOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742460. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.982
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.979
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.927
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.289
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.237



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.988
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.842
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.799
CHEMBL2883 Thymidine kinase, cytosolic Homo sapiens 0.763
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.689

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
333.4 333.1689 0.18 8 96.35 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.83 8.52 1.14 -.13 2 24 0.6

Structural Alerts

There are 2 structural alerts for CHEMBL1742460. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RETPFDTUCPKFEC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742460



ACToR 67227-55-8
ChEBI 8411
EPA CompTox Dashboard DTXSID0043840
KEGG Ligand C11774
Nikkaji J19.082I
PubChem 68563
PubChem: Thomson Pharma 15075110
SureChEMBL SCHEMBL121122

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