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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL254193
CHEMBL254193
Compound Name ENDRALAZINE
ChEMBL Synonyms Endralazine Mesylate | Endralazine | 22-708
Max Phase 0
Trade Names
Molecular Formula C14H15N5O

Additional synonyms for CHEMBL254193 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NNc1cc2CN(CCc2nn1)C(=O)c3ccccc3
Standard InChI InChI=1S/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13)14 ...
Download InChI
Standard InChI Key ALAXZYHFVBSJKZ-UHFFFAOYSA-N

Molecule Features

CHEMBL254193 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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 5 structural alerts for CHEMBL254193. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL254193

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 CHEMBL254193. 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
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.304

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3994 Enoyl-[acyl-carrier-protein] reductase Staphylococcus aureus subsp. aureus MRSA252 0.244

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
269.3 269.1277 1.24 2 84.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.45 7.56 3.59 3.2 2 20 0.63

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C02 - ANTIHYPERTENSIVES
C02D - ARTERIOLAR SMOOTH MUSCLE, AGENTS ACTING ON
C02DB - Hydrazinophthalazine derivatives
C02DB03 - endralazine

ChemSpider ChemSpider:ALAXZYHFVBSJKZ-UHFFFAOYSA-N
Wikipedia Endralazine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL254193



FDA SRS L44741F05P
IBM Patent System 3889DE03D48059916C21B3EBB81A245F
Nikkaji J16.544A
PubChem 47608
PubChem: Drugs of the Future 12015546
PubChem: Thomson Pharma 16887551 144117096
SureChEMBL SCHEMBL308557
ZINC ZINC11679779

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