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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104116
CHEMBL2104116
Compound Name CHLORHEXADOL
ChEMBL Synonyms Lora | Chloralodol | Chlorhexadol
Max Phase 0
Trade Names
Molecular Formula C8H15Cl3O3

Additional synonyms for CHEMBL2104116 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,1 ...
Download InChI
Standard InChI Key QVFWZNCVPCJQOP-UHFFFAOYSA-N

Molecule Features

CHEMBL2104116 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 7 structural alerts for CHEMBL2104116. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104116

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104116. 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
CHEMBL1977 Vitamin D receptor Homo sapiens 0.995
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.848
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.816
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.736
CHEMBL4106 Cathepsin D Bos taurus 0.295
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.235
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1977 Vitamin D receptor Homo sapiens 0.996
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.925
CHEMBL3720 ATP-citrate synthase Homo sapiens 0.907
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.874
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.784
CHEMBL2552 Carboxypeptidase B Homo sapiens 0.769
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.613
CHEMBL3429 Estrogen-related receptor alpha Homo sapiens 0.526
CHEMBL5558 Voltage-gated T-type calcium channel alpha-1I subunit Homo sapiens 0.352
CHEMBL5211 Arachidonate 5-lipoxygenase Mus musculus 0.228
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.224
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
265.6 264.0087 1.79 5 49.69 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.56 - 3.25 -.24 0 14 0.59

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CC - Aldehydes and derivatives
N05CC02 - chloralodol

ChemSpider ChemSpider:QVFWZNCVPCJQOP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104116



ACToR 3563-58-4
DrugBank DB01534
Nikkaji J8.144B
PubChem 19094
PubChem: Thomson Pharma 15247396
SureChEMBL SCHEMBL148160

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