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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127349
CHEMBL127349
Compound Name NIFENALOL
ChEMBL Synonyms ISOPHENETHANOL | Nifenalol
Max Phase 0
Trade Names
Molecular Formula C11H16N2O3

Additional synonyms for CHEMBL127349 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)c1ccc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)1 ...
Download InChI
Standard InChI Key UAORFCGRZIGNCI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL127349

Molecule Features

CHEMBL127349 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 NIFENALOL
The Cochrane Collaboration NIFENALOL

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 CHEMBL127349. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.999
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.994
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.992
CHEMBL5774 Monoglyceride lipase Mus musculus 0.986
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.981
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.981
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.977
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.927
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.917
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.801
CHEMBL3190 Glutamate receptor ionotropic, AMPA 4 Homo sapiens 0.771
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.751
CHEMBL3771 Human herpes virus 5 capsid protein P40 Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) 0.738
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.732
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.725



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.999
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.993
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.993
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.957
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 0.916
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.913
CHEMBL5774 Monoglyceride lipase Mus musculus 0.909
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.844
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.835
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.831
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.766
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.732
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 0.652
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.518
CHEMBL4143 Calpain 2 Sus scrofa 0.480
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.472

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
224.3 224.1161 1.63 5 75.4 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.23 9.16 1.43 -.35 1 16 0.59

Structural Alerts

There are 4 structural alerts for CHEMBL127349. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UAORFCGRZIGNCI-UHFFFAOYSA-N
PubChem SID: 144206635 SID: 170466210

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127349



ACToR 5054-57-9 7413-36-7
BindingDB 50421720
ChEBI 134921
DrugCentral 3380
eMolecules 2049081
EPA CompTox Dashboard DTXSID9048693
IBM Patent System AE233FB448BE56F58DC79E75F4C8B187
Mcule MCULE-5460065237
MolPort MolPort-002-111-183
PubChem 6317
PubChem: Thomson Pharma 15121509
SureChEMBL SCHEMBL79725

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