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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104202
CHEMBL2104202
Compound Name BROLACONAZOLE
ChEMBL Synonyms BROLACONAZOLE
Max Phase 0
Trade Names
Molecular Formula C17H15BrN2

Additional synonyms for CHEMBL2104202 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(cc1)C(Cn2ccnc2)c3ccccc3
Standard InChI InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-1 ...
Download InChI
Standard InChI Key MLHFXOOXBZMGSH-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104202

Molecule Features

CHEMBL2104202 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 BROLACONAZOLE
The Cochrane Collaboration BROLACONAZOLE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104202. 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
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.995
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.991
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.963
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.930
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 0.928
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.900
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.864
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.390
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.324
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.990
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.971
CHEMBL3859 Cytochrome P450 19A1 Rattus norvegicus 0.967
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.956
CHEMBL4607 Angiotensin II type 2 (AT-2) receptor Homo sapiens 0.773
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.656
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 0.533
CHEMBL4685 Indoleamine 2,3-dioxygenase Homo sapiens 0.530
CHEMBL1853 Somatostatin receptor 4 Homo sapiens 0.384
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.379
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.299
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.223
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
327.2 326.0419 4.48 4 17.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.77 3.78 3.69 3 20 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL2104202. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLHFXOOXBZMGSH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104202



ACToR 108894-40-2
EPA CompTox Dashboard DTXSID10276693
PubChem 189880
PubChem: Thomson Pharma 14850838
SureChEMBL SCHEMBL2107423

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