ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742479
CHEMBL1742479
Compound Name IPROCROLOL
ChEMBL Synonyms IPROCROLOL
Max Phase 0
Trade Names
Molecular Formula C18H21NO6

Additional synonyms for CHEMBL1742479 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1c2OC(=CC(=O)c2c(O)c3ccoc13)C
Standard InChI InChI=1S/C18H21NO6/c1-9(2)19-7-11(20)8-24-18-16-12(4-5-23-16 ...
Download InChI
Standard InChI Key KCPBQMACNLBNSA-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742479

Molecule Features

CHEMBL1742479 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:Unclassified

Clinical Data

ClinicalTrials.gov IPROCROLOL
The Cochrane Collaboration IPROCROLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742479. 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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.996
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.979
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.964
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.936
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.845
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.620
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.490
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.455
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.414
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.253



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL4818 Voltage-gated potassium channel subunit Kv1.3 Mus musculus 0.996
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.993
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.967
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.919
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.913
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.900
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.801
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.419
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.402
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.329
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
347.4 347.1369 2.29 6 105.07 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.05 8.99 2.02 0 3 25 0.63

Structural Alerts

There are 4 structural alerts for CHEMBL1742479. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KCPBQMACNLBNSA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742479



IBM Patent System 168DE9BCCC9C2A5C40D97F47FE7592B7
Nikkaji J19.464F
PubChem 3033960
PubChem: Drugs of the Future 22395329
PubChem: Thomson Pharma 16830657
SureChEMBL SCHEMBL7267174

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