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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL543544
CHEMBL543544
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H26Cl2N4O2

Additional synonyms for CHEMBL543544 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Cl.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1
Standard InChI InChI=1S/C19H24N4O2.2ClH/c20-18(21)14-4-8-16(9-5-14)24-12-2- ...
Download InChI
Standard InChI Key HWURPQUPKQFGJI-UHFFFAOYSA-N

Structural Alerts

There are 8 structural alerts for CHEMBL543544. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL543544

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 CHEMBL543544. 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
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL244 Coagulation factor X Homo sapiens 0.997
CHEMBL3991 Coagulation factor VII Homo sapiens 0.991
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.986
CHEMBL3769 Trypsin I Bos taurus 0.985
CHEMBL3656 Coagulation factor X Bos taurus 0.975
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.896
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.696
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.454
CHEMBL264 Histamine H3 receptor Homo sapiens 0.303



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3243909 Glandular kallikrein Sus scrofa 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL244 Coagulation factor X Homo sapiens 1.000
CHEMBL3656 Coagulation factor X Bos taurus 0.999
CHEMBL4471 Thrombin Bos taurus 0.998
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.996
CHEMBL4618 Leukotriene A4 hydrolase Homo sapiens 0.991
CHEMBL3991 Coagulation factor VII Homo sapiens 0.990
CHEMBL5076 Histamine H3 receptor Cavia porcellus 0.836
CHEMBL4472 Trypsin II Bos taurus 0.511
CHEMBL2319 Kallikrein 1 Homo sapiens 0.356
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.315
CHEMBL264 Histamine H3 receptor Homo sapiens 0.280
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.256

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
340.4 340.1899 2.66 10 118.2 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.5 2.85 -.15 2 25 0.3

Compound Cross References

ChemSpider ChemSpider:HWURPQUPKQFGJI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL543544



ACToR 50357-45-4
FDA SRS I0I0257YP1
MolPort MolPort-035-395-759
PubChem 10431865 39654
PubChem: Thomson Pharma 15451534
Selleck pentamidine
SureChEMBL SCHEMBL7060561

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