ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201245
CHEMBL1201245
Compound Name BROMODIPHENHYDRAMINE
ChEMBL Synonyms Ambodryl | Bromodiphenhydramine HCl | Bromodiphenhydramine | Bromazine
Max Phase 4 (Approved)
Trade Names Ambodryl
Molecular Formula C17H20BrNO

Additional synonyms for CHEMBL1201245 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCOC(c1ccccc1)c2ccc(Br)cc2
Standard InChI InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8 ...
Download InChI
Standard InChI Key NUNIWXHYABYXKF-UHFFFAOYSA-N

Mechanism of Action

Mechanism of Action ChEMBL Target References
Histamine H1 receptor antagonist Histamine H1 receptor PubMed PubMed

Molecule Features

CHEMBL1201245 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL1201245

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1201245. 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
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.999
CHEMBL287 Sigma opioid receptor Homo sapiens 0.991
CHEMBL6165 Urotensin-2 Homo sapiens 0.983
CHEMBL3593 Lanosterol synthase Homo sapiens 0.944
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.817
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.784
CHEMBL3764 Urotensin II receptor Homo sapiens 0.681
CHEMBL6184 Transporter Rattus norvegicus 0.634
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.541
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.485
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.359



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL6165 Urotensin-2 Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.998
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.998
CHEMBL3593 Lanosterol synthase Homo sapiens 0.998
CHEMBL287 Sigma opioid receptor Homo sapiens 0.996
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.902
CHEMBL3764 Urotensin II receptor Homo sapiens 0.900
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.858
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.685
CHEMBL1941 Histamine H2 receptor Homo sapiens 0.653
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.462
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.306
CHEMBL231 Histamine H1 receptor Homo sapiens 0.264

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
334.3 333.0728 4.13 0 6 No Yes BASE


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- 8.71 4.03 2.71 2 20 0 0.79

Compound Cross References

ATC R RESPIRATORY SYSTEM
R06 ANTIHISTAMINES FOR SYSTEMIC USE
R06A ANTIHISTAMINES FOR SYSTEMIC USE
R06AA Aminoalkyl ethers
R06AA01 bromazine

ChemSpider ChemSpider:NUNIWXHYABYXKF-UHFFFAOYSA-N
Wikipedia Bromazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201245



DrugBank DB01237
ChEBI 59177
IBM Patent System EA26E0FFF7794096759D273D80E1A4DC
SureChem SureCN29806
Human Metabolome Database HMDB15367
PubChem: Thomson Pharma 15470881
PubChem 2444

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